(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C35H36F3N3O6 — CID 90749231

IUPAC(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCOc1cccc(OCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C35H36F3N3O6/c1-45-25-5-2-6-26(17-25)47-20-40(23-11-12-23)34(42)31-27(16-24-18-39-19-30(31)41(24)35(43)44)22-9-7-21(8-10-22)4-3-15-46-33-29(37)14-13-28(36)32(33)38/h2,5-10,13-14,17,23-24,30,39H,3-4,11-12,15-16,18-20H2,1H3,(H,43,44)/t24-,30-/m1/s1
InChIKeyGVRAWDBEYVOPLI-AYWVHJORSA-N
MW651.68 g/mol
LogP5.63
Rot. Bonds12

About (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90749231) has the molecular formula C35H36F3N3O6 and a molecular weight of 651.68 g/mol. Its IUPAC name is (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90749231
Molecular FormulaC35H36F3N3O6
Molecular Weight651.68 g/mol
Exact Mass651.26
IUPAC Name(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCOc1cccc(OCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C35H36F3N3O6/c1-45-25-5-2-6-26(17-25)47-20-40(23-11-12-23)34(42)31-27(16-24-18-39-19-30(31)41(24)35(43)44)22-9-7-21(8-10-22)4-3-15-46-33-29(37)14-13-28(36)32(33)38/h2,5-10,13-14,17,23-24,30,39H,3-4,11-12,15-16,18-20H2,1H3,(H,43,44)/t24-,30-/m1/s1
InChIKeyGVRAWDBEYVOPLI-AYWVHJORSA-N
XLogP5.63
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90749231) is (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is COc1cccc(OCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CNC[C@H]2N3C(=O)O)C2CC2)c1.
What is the InChIKey of (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is GVRAWDBEYVOPLI-AYWVHJORSA-N. The full InChI is InChI=1S/C35H36F3N3O6/c1-45-25-5-2-6-26(17-25)47-20-40(23-11-12-23)34(42)31-27(16-24-18-39-19-30(31)41(24)35(43)44)22-9-7-21(8-10-22)4-3-15-46-33-29(37)14-13-28(36)32(33)38/h2,5-10,13-14,17,23-24,30,39H,3-4,11-12,15-16,18-20H2,1H3,(H,43,44)/t24-,30-/m1/s1.
What are the key properties of (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 651.68 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[cyclopropyl-[(3-methoxyphenoxy)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90749231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).