N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide

C31H41N5O2 — CID 44511966

About N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide

N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide (PubChem CID 44511966) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide
• PubChem CID: 44511966
• Molecular Formula: C31H41N5O2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.33
• IUPAC Name: N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide
• SMILES: COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cncc3C)CC2)cc1
• InChI: InChI=1S/C31H41N5O2/c1-22-10-14-32-20-26(22)21-36(27-6-8-29(38-5)9-7-27)28-12-16-35(17-13-28)25(4)11-15-34-31(37)30-23(2)18-33-19-24(30)3/h6-10,14,18-20,25,28H,11-13,15-17,21H2,1-5H3,(H,34,37)/t25-/m1/s1
• InChIKey: SQMJTDOREUOTKP-RUZDIDTESA-N
• XLogP: 5.09
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide?

The IUPAC name of N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide (CID 44511966) is N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide.

What is the SMILES notation for N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide?

The canonical SMILES for N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide is COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cncc3C)CC2)cc1.

What is the InChIKey of N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide?

The InChIKey is SQMJTDOREUOTKP-RUZDIDTESA-N. The full InChI is InChI=1S/C31H41N5O2/c1-22-10-14-32-20-26(22)21-36(27-6-8-29(38-5)9-7-27)28-12-16-35(17-13-28)25(4)11-15-34-31(37)30-23(2)18-33-19-24(30)3/h6-10,14,18-20,25,28H,11-13,15-17,21H2,1-5H3,(H,34,37)/t25-/m1/s1.

What are the key properties of N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide?

N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-3,5-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 44511966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).