4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride

C28H32Cl2N2O4 — CID 161121594

IUPAC4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
SMILESCOc1ccccc1[C@H](C)N(C)Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C28H31ClN2O4.ClH/c1-18(22-6-4-5-7-26(22)35-3)30(2)17-25-23(20-12-13-20)16-24(29)27(32)31(25)15-14-19-8-10-21(11-9-19)28(33)34;/h4-11,16,18,20H,12-15,17H2,1-3H3,(H,33,34);1H/t18-;/m0./s1
InChIKeyKHNQEVSXWNEWFA-FERBBOLQSA-N
MW531.48 g/mol
LogP5.94
Rot. Bonds10

About 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride

4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride (PubChem CID 161121594) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
PubChem CID161121594
Molecular FormulaC28H32Cl2N2O4
Molecular Weight531.48 g/mol
Exact Mass530.17
IUPAC Name4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
SMILESCOc1ccccc1[C@H](C)N(C)Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C28H31ClN2O4.ClH/c1-18(22-6-4-5-7-26(22)35-3)30(2)17-25-23(20-12-13-20)16-24(29)27(32)31(25)15-14-19-8-10-21(11-9-19)28(33)34;/h4-11,16,18,20H,12-15,17H2,1-3H3,(H,33,34);1H/t18-;/m0./s1
InChIKeyKHNQEVSXWNEWFA-FERBBOLQSA-N
XLogP5.94
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride (CID 161121594) is 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride is COc1ccccc1[C@H](C)N(C)Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?
The InChIKey is KHNQEVSXWNEWFA-FERBBOLQSA-N. The full InChI is InChI=1S/C28H31ClN2O4.ClH/c1-18(22-6-4-5-7-26(22)35-3)30(2)17-25-23(20-12-13-20)16-24(29)27(32)31(25)15-14-19-8-10-21(11-9-19)28(33)34;/h4-11,16,18,20H,12-15,17H2,1-3H3,(H,33,34);1H/t18-;/m0./s1.
What are the key properties of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?
4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride has a molecular weight of 531.48 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 161121594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).