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

C38H48N4O2 — CID 124546309

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

N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide (PubChem CID 124546309) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide
• PubChem CID: 124546309
• Molecular Formula: C38H48N4O2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.38
• IUPAC Name: N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCCC2)C1(C)C
• InChI: InChI=1S/C38H48N4O2/c1-24-33(29-10-4-5-11-31(29)40-24)34-30(36(34,2)3)18-32(43)42(23-25-9-8-14-39-22-25)38(12-6-7-13-38)35(44)41-37-19-26-15-27(20-37)17-28(16-26)21-37/h4-5,8-11,14,22,26-28,30,34,40H,6-7,12-13,15-21,23H2,1-3H3,(H,41,44)/t26?,27?,28?,30-,34-,37?/m0/s1
• InChIKey: YIGWZWQEWCKENB-LTGXEHBDSA-N
• XLogP: 7.43
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide?

The IUPAC name of N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide (CID 124546309) is N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide.

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

The canonical SMILES for N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(Cc2cccnc2)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCCC2)C1(C)C.

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

The InChIKey is YIGWZWQEWCKENB-LTGXEHBDSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-24-33(29-10-4-5-11-31(29)40-24)34-30(36(34,2)3)18-32(43)42(23-25-9-8-14-39-22-25)38(12-6-7-13-38)35(44)41-37-19-26-15-27(20-37)17-28(16-26)21-37/h4-5,8-11,14,22,26-28,30,34,40H,6-7,12-13,15-21,23H2,1-3H3,(H,41,44)/t26?,27?,28?,30-,34-,37?/m0/s1.

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

N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-1-[[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(pyridin-3-ylmethyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 124546309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).