N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide

C39H51N5O2 — CID 124545482

About N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide

N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide (PubChem CID 124545482) has the molecular formula C39H51N5O2 and a molecular weight of 621.87 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide
• PubChem CID: 124545482
• Molecular Formula: C39H51N5O2
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.40
• IUPAC Name: N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCN(C)CC2)C1(C)C
• InChI: InChI=1S/C39H51N5O2/c1-25-34(30-9-5-6-10-32(30)41-25)35-31(37(35,2)3)19-33(45)44(24-26-8-7-13-40-23-26)39(11-14-43(4)15-12-39)36(46)42-38-20-27-16-28(21-38)18-29(17-27)22-38/h5-10,13,23,27-29,31,35,41H,11-12,14-22,24H2,1-4H3,(H,42,46)/t27?,28?,29?,31-,35+,38?/m0/s1
• InChIKey: UBUUVUDADUWAJX-BOPYDDIESA-N
• XLogP: 6.58
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide (CID 124545482) is N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide is Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCN(C)CC2)C1(C)C.

What is the InChIKey of N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

The InChIKey is UBUUVUDADUWAJX-BOPYDDIESA-N. The full InChI is InChI=1S/C39H51N5O2/c1-25-34(30-9-5-6-10-32(30)41-25)35-31(37(35,2)3)19-33(45)44(24-26-8-7-13-40-23-26)39(11-14-43(4)15-12-39)36(46)42-38-20-27-16-28(21-38)18-29(17-27)22-38/h5-10,13,23,27-29,31,35,41H,11-12,14-22,24H2,1-4H3,(H,42,46)/t27?,28?,29?,31-,35+,38?/m0/s1.

What are the key properties of N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide?

N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide has a molecular weight of 621.87 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 124545482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).