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

C33H41Cl2N3O5 — CID 66721050

IUPAC1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCC(O)C2)nc1-c1ccc(Cl)c(OCC(C)CN(C)C)c1.Cl
InChIInChI=1S/C33H40ClN3O5.ClH/c1-5-22-9-6-7-11-25(22)26-13-15-28(31(39)36-33(32(40)41)16-8-10-24(38)18-33)35-30(26)23-12-14-27(34)29(17-23)42-20-21(2)19-37(3)4;/h6-7,9,11-15,17,21,24,38H,5,8,10,16,18-20H2,1-4H3,(H,36,39)(H,40,41);1H
InChIKeyDIAHVEXPQMDWGH-UHFFFAOYSA-N
MW630.61 g/mol
LogP6.12
Rot. Bonds11

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

1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66721050) has the molecular formula C33H41Cl2N3O5 and a molecular weight of 630.61 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride
PubChem CID66721050
Molecular FormulaC33H41Cl2N3O5
Molecular Weight630.61 g/mol
Exact Mass629.24
IUPAC Name1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCC(O)C2)nc1-c1ccc(Cl)c(OCC(C)CN(C)C)c1.Cl
InChIInChI=1S/C33H40ClN3O5.ClH/c1-5-22-9-6-7-11-25(22)26-13-15-28(31(39)36-33(32(40)41)16-8-10-24(38)18-33)35-30(26)23-12-14-27(34)29(17-23)42-20-21(2)19-37(3)4;/h6-7,9,11-15,17,21,24,38H,5,8,10,16,18-20H2,1-4H3,(H,36,39)(H,40,41);1H
InChIKeyDIAHVEXPQMDWGH-UHFFFAOYSA-N
XLogP6.12
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride (CID 66721050) is 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride is CCc1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCCC(O)C2)nc1-c1ccc(Cl)c(OCC(C)CN(C)C)c1.Cl.
What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is DIAHVEXPQMDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5.ClH/c1-5-22-9-6-7-11-25(22)26-13-15-28(31(39)36-33(32(40)41)16-8-10-24(38)18-33)35-30(26)23-12-14-27(34)29(17-23)42-20-21(2)19-37(3)4;/h6-7,9,11-15,17,21,24,38H,5,8,10,16,18-20H2,1-4H3,(H,36,39)(H,40,41);1H.
What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
1-[[6-[4-chloro-3-[3-(dimethylamino)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 630.61 g/mol, XLogP of 6.12, 11 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)-2-methylpropoxy]phenyl]-5-(2-ethylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66721050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).