1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride

C31H37Cl2N3O5 — CID 66720993

IUPAC1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl
InChIInChI=1S/C31H36ClN3O5.ClH/c1-20-7-4-5-8-23(20)24-10-12-26(29(37)34-31(30(38)39)15-13-22(36)14-16-31)33-28(24)21-9-11-25(32)27(19-21)40-18-6-17-35(2)3;/h4-5,7-12,19,22,36H,6,13-18H2,1-3H3,(H,34,37)(H,38,39);1H
InChIKeyLUZGHXHNPBCZPU-UHFFFAOYSA-N
MW602.56 g/mol
LogP5.62
Rot. Bonds10

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66720993) has the molecular formula C31H37Cl2N3O5 and a molecular weight of 602.56 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride
PubChem CID66720993
Molecular FormulaC31H37Cl2N3O5
Molecular Weight602.56 g/mol
Exact Mass601.21
IUPAC Name1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl
InChIInChI=1S/C31H36ClN3O5.ClH/c1-20-7-4-5-8-23(20)24-10-12-26(29(37)34-31(30(38)39)15-13-22(36)14-16-31)33-28(24)21-9-11-25(32)27(19-21)40-18-6-17-35(2)3;/h4-5,7-12,19,22,36H,6,13-18H2,1-3H3,(H,34,37)(H,38,39);1H
InChIKeyLUZGHXHNPBCZPU-UHFFFAOYSA-N
XLogP5.62
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride (CID 66720993) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride is Cc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.Cl.
What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is LUZGHXHNPBCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5.ClH/c1-20-7-4-5-8-23(20)24-10-12-26(29(37)34-31(30(38)39)15-13-22(36)14-16-31)33-28(24)21-9-11-25(32)27(19-21)40-18-6-17-35(2)3;/h4-5,7-12,19,22,36H,6,13-18H2,1-3H3,(H,34,37)(H,38,39);1H.
What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 602.56 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).