N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide

C35H39N5O2 — CID 169179893

About N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 169179893) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
• PubChem CID: 169179893
• Molecular Formula: C35H39N5O2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.31
• IUPAC Name: N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
• SMILES: Cn1cc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(Cc4ccc(C(=O)Nc5ccccc5N)cc4)CC3)cc2)ccc1=O
• InChI: InChI=1S/C35H39N5O2/c1-39-23-29(14-15-34(39)41)26-10-12-27(13-11-26)30-20-33(30)37-21-24-16-18-40(19-17-24)22-25-6-8-28(9-7-25)35(42)38-32-5-3-2-4-31(32)36/h2-15,23-24,30,33,37H,16-22,36H2,1H3,(H,38,42)/t30-,33+/m1/s1
• InChIKey: GOMZNQDSEMAGQQ-NDKRRWIDSA-N
• XLogP: 5.24
• TPSA: 92.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (CID 169179893) is N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is Cn1cc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(Cc4ccc(C(=O)Nc5ccccc5N)cc4)CC3)cc2)ccc1=O.

What is the InChIKey of N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?

The InChIKey is GOMZNQDSEMAGQQ-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-39-23-29(14-15-34(39)41)26-10-12-27(13-11-26)30-20-33(30)37-21-24-16-18-40(19-17-24)22-25-6-8-28(9-7-25)35(42)38-32-5-3-2-4-31(32)36/h2-15,23-24,30,33,37H,16-22,36H2,1H3,(H,38,42)/t30-,33+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?

N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 561.73 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 169179893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).