9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium

C46H56ClF2N5No2O14 — CID 59391971

IUPAC9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium
SMILESCOCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO)C2CC2)c1C.[No].[No]
InChIInChI=1S/C46H56ClF2N5O14.2No/c1-30-33(13-14-50-43(30)65-22-18-61-2)27-52(34-9-10-34)44(56)40-36(32-7-5-31(6-8-32)4-3-16-64-42-38(49)12-11-37(48)41(42)47)26-35-28-51(45(57)66-23-20-63-21-25-68-54(59)60)29-39(40)53(35)46(58)67-24-19-62-17-15-55;;/h5-8,11-14,34-35,39,55H,3-4,9-10,15-29H2,1-2H3;;
InChIKeyIZQXRLVMPFGJNR-UHFFFAOYSA-N
MW1494.42 g/mol
LogP5.57
Rot. Bonds26

About 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium

9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium (PubChem CID 59391971) has the molecular formula C46H56ClF2N5No2O14 and a molecular weight of 1494.42 g/mol. Its IUPAC name is 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium.

Molecular Properties

Compound Name9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium
PubChem CID59391971
Molecular FormulaC46H56ClF2N5No2O14
Molecular Weight1494.42 g/mol
Exact Mass1493.55
IUPAC Name9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium
SMILESCOCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO)C2CC2)c1C.[No].[No]
InChIInChI=1S/C46H56ClF2N5O14.2No/c1-30-33(13-14-50-43(30)65-22-18-61-2)27-52(34-9-10-34)44(56)40-36(32-7-5-31(6-8-32)4-3-16-64-42-38(49)12-11-37(48)41(42)47)26-35-28-51(45(57)66-23-20-63-21-25-68-54(59)60)29-39(40)53(35)46(58)67-24-19-62-17-15-55;;/h5-8,11-14,34-35,39,55H,3-4,9-10,15-29H2,1-2H3;;
InChIKeyIZQXRLVMPFGJNR-UHFFFAOYSA-N
XLogP5.57
TPSA211.03 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium?
The IUPAC name of 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium (CID 59391971) is 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium.
What is the SMILES notation for 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium?
The canonical SMILES for 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium is COCCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OCCOCCO)C2CC2)c1C.[No].[No].
What is the InChIKey of 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium?
The InChIKey is IZQXRLVMPFGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56ClF2N5O14.2No/c1-30-33(13-14-50-43(30)65-22-18-61-2)27-52(34-9-10-34)44(56)40-36(32-7-5-31(6-8-32)4-3-16-64-42-38(49)12-11-37(48)41(42)47)26-35-28-51(45(57)66-23-20-63-21-25-68-54(59)60)29-39(40)53(35)46(58)67-24-19-62-17-15-55;;/h5-8,11-14,34-35,39,55H,3-4,9-10,15-29H2,1-2H3;;.
What are the key properties of 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium?
9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium has a molecular weight of 1494.42 g/mol, XLogP of 5.57, 26 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[2-(2-hydroxyethoxy)ethyl] 3-O-[2-(2-nitrooxyethoxy)ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[2-(2-methoxyethoxy)-3-methyl-4-pyridinyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate;nobelium is sourced from PubChem (CID 59391971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).