bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C160H177Cl4F4N21O61 — CID 161191717

IUPACbis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCCCO[N+](=O)[O-])CC2N3C(=O)OCCCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCCCO[N+](=O)[O-].Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCOCCO[N+](=O)[O-].Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccnc(OCCCOC(=O)Oc5cccc(CO[N+](=O)[O-])c5)c4C)C4CC4)C4CN(C(=O)Oc5cccc(CO[N+](=O)[O-])c5)CC(C3)N4C(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc2)c(Cl)c1
InChIInChI=1S/C60H57Cl2N7O20.C50H60ClF2N7O22.C50H60ClF2N7O19/c1-37-25-51(61)55(52(62)26-37)81-24-23-80-46-17-13-42(14-18-46)50-30-45-32-64(58(71)87-47-10-3-7-39(27-47)34-84-67(74)75)33-53(66(45)59(72)88-48-11-4-8-40(28-48)35-85-68(76)77)54(50)57(70)65(44-15-16-44)31-43-19-20-63-56(38(43)2)82-21-6-22-83-60(73)89-49-12-5-9-41(29-49)36-86-69(78)79;1-33-36(12-13-54-46(33)75-24-25-79-50(64)78-23-17-73-20-28-82-60(69)70)30-56(37-8-9-37)47(61)43-39(35-6-4-34(5-7-35)3-2-14-74-45-41(53)11-10-40(52)44(45)51)29-38-31-55(48(62)76-21-15-71-18-26-80-58(65)66)32-42(43)57(38)49(63)77-22-16-72-19-27-81-59(67)68;1-33-36(18-19-54-46(33)72-27-28-76-50(64)75-22-4-7-26-79-60(69)70)30-56(37-14-15-37)47(61)43-39(35-12-10-34(11-13-35)9-8-23-71-45-41(53)17-16-40(52)44(45)51)29-38-31-55(48(62)73-20-2-5-24-77-58(65)66)32-42(43)57(38)49(63)74-21-3-6-25-78-59(67)68/h3-5,7-14,17-20,25-29,44-45,53H,6,15-16,21-24,30-36H2,1-2H3;4-7,10-13,37-38,42H,2-3,8-9,14-32H2,1H3;10-13,16-19,37-38,42H,2-9,14-15,20-32H2,1H3
InChIKeyUTURHYQPAIMKAF-UHFFFAOYSA-N
MW3588.07 g/mol
LogP24.00
Rot. Bonds94

About bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 161191717) has the molecular formula C160H177Cl4F4N21O61 and a molecular weight of 3588.07 g/mol. Its IUPAC name is bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
PubChem CID161191717
Molecular FormulaC160H177Cl4F4N21O61
Molecular Weight3588.07 g/mol
Exact Mass3584.01
IUPAC Namebis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCCCO[N+](=O)[O-])CC2N3C(=O)OCCCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCCCO[N+](=O)[O-].Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCOCCO[N+](=O)[O-].Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccnc(OCCCOC(=O)Oc5cccc(CO[N+](=O)[O-])c5)c4C)C4CC4)C4CN(C(=O)Oc5cccc(CO[N+](=O)[O-])c5)CC(C3)N4C(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc2)c(Cl)c1
InChIInChI=1S/C60H57Cl2N7O20.C50H60ClF2N7O22.C50H60ClF2N7O19/c1-37-25-51(61)55(52(62)26-37)81-24-23-80-46-17-13-42(14-18-46)50-30-45-32-64(58(71)87-47-10-3-7-39(27-47)34-84-67(74)75)33-53(66(45)59(72)88-48-11-4-8-40(28-48)35-85-68(76)77)54(50)57(70)65(44-15-16-44)31-43-19-20-63-56(38(43)2)82-21-6-22-83-60(73)89-49-12-5-9-41(29-49)36-86-69(78)79;1-33-36(12-13-54-46(33)75-24-25-79-50(64)78-23-17-73-20-28-82-60(69)70)30-56(37-8-9-37)47(61)43-39(35-6-4-34(5-7-35)3-2-14-74-45-41(53)11-10-40(52)44(45)51)29-38-31-55(48(62)76-21-15-71-18-26-80-58(65)66)32-42(43)57(38)49(63)77-22-16-72-19-27-81-59(67)68;1-33-36(18-19-54-46(33)72-27-28-76-50(64)75-22-4-7-26-79-60(69)70)30-56(37-14-15-37)47(61)43-39(35-12-10-34(11-13-35)9-8-23-71-45-41(53)17-16-40(52)44(45)51)29-38-31-55(48(62)73-20-2-5-24-77-58(65)66)32-42(43)57(38)49(63)74-21-3-6-25-78-59(67)68/h3-5,7-14,17-20,25-29,44-45,53H,6,15-16,21-24,30-36H2,1-2H3;4-7,10-13,37-38,42H,2-3,8-9,14-32H2,1H3;10-13,16-19,37-38,42H,2-9,14-15,20-32H2,1H3
InChIKeyUTURHYQPAIMKAF-UHFFFAOYSA-N
XLogP24.00
TPSA947.06 Ų
H-Bond Donors
H-Bond Acceptors64
Rotatable Bonds94
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003588.07
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The IUPAC name of bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 161191717) is bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.
What is the SMILES notation for bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The canonical SMILES for bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCCCO[N+](=O)[O-])CC2N3C(=O)OCCCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCCCO[N+](=O)[O-].Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO[N+](=O)[O-])C2CC2)ccnc1OCCOC(=O)OCCOCCO[N+](=O)[O-].Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccnc(OCCCOC(=O)Oc5cccc(CO[N+](=O)[O-])c5)c4C)C4CC4)C4CN(C(=O)Oc5cccc(CO[N+](=O)[O-])c5)CC(C3)N4C(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc2)c(Cl)c1.
What is the InChIKey of bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The InChIKey is UTURHYQPAIMKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57Cl2N7O20.C50H60ClF2N7O22.C50H60ClF2N7O19/c1-37-25-51(61)55(52(62)26-37)81-24-23-80-46-17-13-42(14-18-46)50-30-45-32-64(58(71)87-47-10-3-7-39(27-47)34-84-67(74)75)33-53(66(45)59(72)88-48-11-4-8-40(28-48)35-85-68(76)77)54(50)57(70)65(44-15-16-44)31-43-19-20-63-56(38(43)2)82-21-6-22-83-60(73)89-49-12-5-9-41(29-49)36-86-69(78)79;1-33-36(12-13-54-46(33)75-24-25-79-50(64)78-23-17-73-20-28-82-60(69)70)30-56(37-8-9-37)47(61)43-39(35-6-4-34(5-7-35)3-2-14-74-45-41(53)11-10-40(52)44(45)51)29-38-31-55(48(62)76-21-15-71-18-26-80-58(65)66)32-42(43)57(38)49(63)77-22-16-72-19-27-81-59(67)68;1-33-36(18-19-54-46(33)72-27-28-76-50(64)75-22-4-7-26-79-60(69)70)30-56(37-14-15-37)47(61)43-39(35-12-10-34(11-13-35)9-8-23-71-45-41(53)17-16-40(52)44(45)51)29-38-31-55(48(62)73-20-2-5-24-77-58(65)66)32-42(43)57(38)49(63)74-21-3-6-25-78-59(67)68/h3-5,7-14,17-20,25-29,44-45,53H,6,15-16,21-24,30-36H2,1-2H3;4-7,10-13,37-38,42H,2-3,8-9,14-32H2,1H3;10-13,16-19,37-38,42H,2-9,14-15,20-32H2,1H3.
What are the key properties of bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 3588.07 g/mol, XLogP of 24.00, 94 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrooxybutyl) 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-(4-nitrooxybutoxycarbonyloxy)ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-methyl-2-[2-[2-(2-nitrooxyethoxy)ethoxycarbonyloxy]ethoxy]-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;bis[3-(nitrooxymethyl)phenyl] 6-[cyclopropyl-[[3-methyl-2-[3-[3-(nitrooxymethyl)phenoxy]carbonyloxypropoxy]-4-pyridinyl]methyl]carbamoyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 161191717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).