(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C38H41Cl3N4O8 — CID 91425151

IUPAC(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C38H41Cl3N4O8/c1-22-14-30(40)35(31(41)15-22)53-13-12-52-33-10-6-24(18-42-33)28-17-27-20-43(37(47)48)21-32(45(27)38(49)50)34(28)36(46)44(26-7-8-26)19-25-16-23(4-3-11-51-2)5-9-29(25)39/h5-6,9-10,14-16,18,26-27,32H,3-4,7-8,11-13,17,19-21H2,1-2H3,(H,47,48)(H,49,50)/t27-,32-/m1/s1
InChIKeyPBFTWQOYAICTPN-WXGMZPBLSA-N
MW788.12 g/mol
LogP7.45
Rot. Bonds14

About (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 91425151) has the molecular formula C38H41Cl3N4O8 and a molecular weight of 788.12 g/mol. Its IUPAC name is (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID91425151
Molecular FormulaC38H41Cl3N4O8
Molecular Weight788.12 g/mol
Exact Mass786.20
IUPAC Name(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCOCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1
InChIInChI=1S/C38H41Cl3N4O8/c1-22-14-30(40)35(31(41)15-22)53-13-12-52-33-10-6-24(18-42-33)28-17-27-20-43(37(47)48)21-32(45(27)38(49)50)34(28)36(46)44(26-7-8-26)19-25-16-23(4-3-11-51-2)5-9-29(25)39/h5-6,9-10,14-16,18,26-27,32H,3-4,7-8,11-13,17,19-21H2,1-2H3,(H,47,48)(H,49,50)/t27-,32-/m1/s1
InChIKeyPBFTWQOYAICTPN-WXGMZPBLSA-N
XLogP7.45
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.12
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[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,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 91425151) is (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)C[C@@H]3CN(C(=O)O)C[C@H]2N3C(=O)O)C2CC2)c1.
What is the InChIKey of (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is PBFTWQOYAICTPN-WXGMZPBLSA-N. The full InChI is InChI=1S/C38H41Cl3N4O8/c1-22-14-30(40)35(31(41)15-22)53-13-12-52-33-10-6-24(18-42-33)28-17-27-20-43(37(47)48)21-32(45(27)38(49)50)34(28)36(46)44(26-7-8-26)19-25-16-23(4-3-11-51-2)5-9-29(25)39/h5-6,9-10,14-16,18,26-27,32H,3-4,7-8,11-13,17,19-21H2,1-2H3,(H,47,48)(H,49,50)/t27-,32-/m1/s1.
What are the key properties of (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 788.12 g/mol, XLogP of 7.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 91425151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).