2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C30H38ClN5O2 — CID 57392303

About 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 57392303) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 57392303
• Molecular Formula: C30H38ClN5O2
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.27
• IUPAC Name: 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ccnc3Cl)CC2)cc1
• InChI: InChI=1S/C30H38ClN5O2/c1-21-9-14-32-19-24(21)20-36(25-5-7-27(38-4)8-6-25)26-12-17-35(18-13-26)23(3)11-16-34-30(37)28-22(2)10-15-33-29(28)31/h5-10,14-15,19,23,26H,11-13,16-18,20H2,1-4H3,(H,34,37)/t23-/m1/s1
• InChIKey: UOVPZXZQCJPQGB-HSZRJFAPSA-N
• XLogP: 5.44
• 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	536.12
LogP ≤ 5	5.44
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'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 57392303) is 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ccnc3Cl)CC2)cc1.

What is the InChIKey of 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The InChIKey is UOVPZXZQCJPQGB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-21-9-14-32-19-24(21)20-36(25-5-7-27(38-4)8-6-25)26-12-17-35(18-13-26)23(3)11-16-34-30(37)28-22(2)10-15-33-29(28)31/h5-10,14-15,19,23,26H,11-13,16-18,20H2,1-4H3,(H,34,37)/t23-/m1/s1.

What are the key properties of 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 57392303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).