3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C45H50Cl3F3N4O12 — CID 25026990

IUPAC3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OC(C)(C)C(Cl)(Cl)Cl)C2CC2)cc(OC)c1
InChIInChI=1S/C45H50Cl3F3N4O12/c1-44(2,45(46,47)48)67-43(58)54-31-22-34(29-9-7-27(8-10-29)6-5-15-64-40-36(50)14-13-35(49)39(40)51)38(37(54)26-52(25-31)42(57)65-18-16-63-17-19-66-55(59)60)41(56)53(30-11-12-30)24-28-20-32(61-3)23-33(21-28)62-4/h7-10,13-14,20-21,23,30-31,37H,5-6,11-12,15-19,22,24-26H2,1-4H3
InChIKeyQOPOXLYXYPBXTR-UHFFFAOYSA-N
MW1002.26 g/mol
LogP8.48
Rot. Bonds20

About 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 25026990) has the molecular formula C45H50Cl3F3N4O12 and a molecular weight of 1002.26 g/mol. Its IUPAC name is 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
PubChem CID25026990
Molecular FormulaC45H50Cl3F3N4O12
Molecular Weight1002.26 g/mol
Exact Mass1000.24
IUPAC Name3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
SMILESCOc1cc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OC(C)(C)C(Cl)(Cl)Cl)C2CC2)cc(OC)c1
InChIInChI=1S/C45H50Cl3F3N4O12/c1-44(2,45(46,47)48)67-43(58)54-31-22-34(29-9-7-27(8-10-29)6-5-15-64-40-36(50)14-13-35(49)39(40)51)38(37(54)26-52(25-31)42(57)65-18-16-63-17-19-66-55(59)60)41(56)53(30-11-12-30)24-28-20-32(61-3)23-33(21-28)62-4/h7-10,13-14,20-21,23,30-31,37H,5-6,11-12,15-19,22,24-26H2,1-4H3
InChIKeyQOPOXLYXYPBXTR-UHFFFAOYSA-N
XLogP8.48
TPSA168.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.26
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The IUPAC name of 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 25026990) is 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.
What is the SMILES notation for 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The canonical SMILES for 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COc1cc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CC3CN(C(=O)OCCOCCO[N+](=O)[O-])CC2N3C(=O)OC(C)(C)C(Cl)(Cl)Cl)C2CC2)cc(OC)c1.
What is the InChIKey of 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
The InChIKey is QOPOXLYXYPBXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl3F3N4O12/c1-44(2,45(46,47)48)67-43(58)54-31-22-34(29-9-7-27(8-10-29)6-5-15-64-40-36(50)14-13-35(49)39(40)51)38(37(54)26-52(25-31)42(57)65-18-16-63-17-19-66-55(59)60)41(56)53(30-11-12-30)24-28-20-32(61-3)23-33(21-28)62-4/h7-10,13-14,20-21,23,30-31,37H,5-6,11-12,15-19,22,24-26H2,1-4H3.
What are the key properties of 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?
3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 1002.26 g/mol, XLogP of 8.48, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2-nitrooxyethoxy)ethyl] 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 25026990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).