(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C38H39ClF2N2O7 — CID 90878749

IUPAC(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C
InChIInChI=1S/C38H39ClF2N2O7/c1-21-24(6-3-7-32(21)49-2)20-42(26-12-13-26)36(44)33-28(19-27-17-25(37(45)46)18-31(33)43(27)38(47)48)23-10-8-22(9-11-23)5-4-16-50-35-30(41)15-14-29(40)34(35)39/h3,6-11,14-15,25-27,31H,4-5,12-13,16-20H2,1-2H3,(H,45,46)(H,47,48)/t25-,27-,31+/m1/s1
InChIKeyODWFVIZMHCHYEW-HQTJAOSFSA-N
MW709.19 g/mol
LogP7.51
Rot. Bonds12

About (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 90878749) has the molecular formula C38H39ClF2N2O7 and a molecular weight of 709.19 g/mol. Its IUPAC name is (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID90878749
Molecular FormulaC38H39ClF2N2O7
Molecular Weight709.19 g/mol
Exact Mass708.24
IUPAC Name(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C
InChIInChI=1S/C38H39ClF2N2O7/c1-21-24(6-3-7-32(21)49-2)20-42(26-12-13-26)36(44)33-28(19-27-17-25(37(45)46)18-31(33)43(27)38(47)48)23-10-8-22(9-11-23)5-4-16-50-35-30(41)15-14-29(40)34(35)39/h3,6-11,14-15,25-27,31H,4-5,12-13,16-20H2,1-2H3,(H,45,46)(H,47,48)/t25-,27-,31+/m1/s1
InChIKeyODWFVIZMHCHYEW-HQTJAOSFSA-N
XLogP7.51
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.19
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 90878749) is (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C.
What is the InChIKey of (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is ODWFVIZMHCHYEW-HQTJAOSFSA-N. The full InChI is InChI=1S/C38H39ClF2N2O7/c1-21-24(6-3-7-32(21)49-2)20-42(26-12-13-26)36(44)33-28(19-27-17-25(37(45)46)18-31(33)43(27)38(47)48)23-10-8-22(9-11-23)5-4-16-50-35-30(41)15-14-29(40)34(35)39/h3,6-11,14-15,25-27,31H,4-5,12-13,16-20H2,1-2H3,(H,45,46)(H,47,48)/t25-,27-,31+/m1/s1.
What are the key properties of (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
(1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 709.19 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 90878749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).