1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 66721086) has the molecular formula C35H44ClN3O5 and a molecular weight of 622.21 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID	66721086
Molecular Formula	C35H44ClN3O5
Molecular Weight	622.21 g/mol
Exact Mass	621.30
IUPAC Name	1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES	Cc1ccc(OCC(C)C)cc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
InChI	InChI=1S/C35H44ClN3O5/c1-23(2)22-44-26-12-10-24(3)28(21-26)27-13-15-30(33(40)38-35(34(41)42)16-7-6-8-17-35)37-32(27)25-11-14-29(36)31(20-25)43-19-9-18-39(4)5/h10-15,20-21,23H,6-9,16-19,22H2,1-5H3,(H,38,40)(H,41,42)
InChIKey	DNUPYHIXCDFVGA-UHFFFAOYSA-N
XLogP	7.26
TPSA	100.99 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 66721086) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(OCC(C)C)cc1-c1ccc(C(=O)NC2(C(=O)O)CCCCC2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.

What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is DNUPYHIXCDFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O5/c1-23(2)22-44-26-12-10-24(3)28(21-26)27-13-15-30(33(40)38-35(34(41)42)16-7-6-8-17-35)37-32(27)25-11-14-29(36)31(20-25)43-19-9-18-39(4)5/h10-15,20-21,23H,6-9,16-19,22H2,1-5H3,(H,38,40)(H,41,42).

What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-[2-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 622.21 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 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-methyl-5-(2-methylpropoxy)phenyl]pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).