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

C33H40ClN3O5 — CID 24810827

IUPAC1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
InChIInChI=1S/C33H40ClN3O5/c1-21(2)24-8-5-6-9-25(24)26-11-13-28(31(39)36-33(32(40)41)16-14-23(38)15-17-33)35-30(26)22-10-12-27(34)29(20-22)42-19-7-18-37(3)4/h5-6,8-13,20-21,23,38H,7,14-19H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyLZUUMXCCISABFX-UHFFFAOYSA-N
MW594.15 g/mol
LogP6.01
Rot. Bonds11

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

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 24810827) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID24810827
Molecular FormulaC33H40ClN3O5
Molecular Weight594.15 g/mol
Exact Mass593.27
IUPAC Name1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
InChIInChI=1S/C33H40ClN3O5/c1-21(2)24-8-5-6-9-25(24)26-11-13-28(31(39)36-33(32(40)41)16-14-23(38)15-17-33)35-30(26)22-10-12-27(34)29(20-22)42-19-7-18-37(3)4/h5-6,8-13,20-21,23,38H,7,14-19H2,1-4H3,(H,36,39)(H,40,41)
InChIKeyLZUUMXCCISABFX-UHFFFAOYSA-N
XLogP6.01
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.15
LogP ≤ 56.01
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-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid (CID 24810827) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid is CC(C)c1ccccc1-c1ccc(C(=O)NC2(C(=O)O)CCC(O)CC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.
What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is LZUUMXCCISABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-21(2)24-8-5-6-9-25(24)26-11-13-28(31(39)36-33(32(40)41)16-14-23(38)15-17-33)35-30(26)22-10-12-27(34)29(20-22)42-19-7-18-37(3)4/h5-6,8-13,20-21,23,38H,7,14-19H2,1-4H3,(H,36,39)(H,40,41).
What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid?
1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 594.15 g/mol, XLogP of 6.01, 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)propoxy]phenyl]-5-(2-propan-2-ylphenyl)pyridine-2-carbonyl]amino]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 24810827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).