3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid

C31H44N4O3 — CID 69078798

IUPAC3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1(C)CCCC(C)(C)C1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C31H44N4O3/c1-30(2)15-7-16-31(3,4)27(30)28(36)34-25(29(37)38)20-22-9-11-24(12-10-22)35-18-13-23(14-19-35)21-33-26-8-5-6-17-32-26/h5-6,8-12,17,23,25,27H,7,13-16,18-21H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeySLEILMHQUNBIMJ-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.37
Rot. Bonds9

About 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid

3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 69078798) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID69078798
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1(C)CCCC(C)(C)C1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C31H44N4O3/c1-30(2)15-7-16-31(3,4)27(30)28(36)34-25(29(37)38)20-22-9-11-24(12-10-22)35-18-13-23(14-19-35)21-33-26-8-5-6-17-32-26/h5-6,8-12,17,23,25,27H,7,13-16,18-21H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeySLEILMHQUNBIMJ-UHFFFAOYSA-N
XLogP5.37
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid (CID 69078798) is 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid is CC1(C)CCCC(C)(C)C1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is SLEILMHQUNBIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-30(2)15-7-16-31(3,4)27(30)28(36)34-25(29(37)38)20-22-9-11-24(12-10-22)35-18-13-23(14-19-35)21-33-26-8-5-6-17-32-26/h5-6,8-12,17,23,25,27H,7,13-16,18-21H2,1-4H3,(H,32,33)(H,34,36)(H,37,38).
What are the key properties of 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid?
3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 520.72 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]-2-[(2,2,6,6-tetramethylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 69078798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).