3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

C₂₄H₃₀N₄O₄ — CID 159931894

About 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide

3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (PubChem CID 159931894) has the molecular formula C₂₄H₃₀N₄O₄ and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
• PubChem CID: 159931894
• Molecular Formula: C₂₄H₃₀N₄O₄
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
• SMILES: CO[C@H]1CCC[C@@H](CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1
• InChI: InChI=1S/C24H30N4O4/c1-32-16-6-4-5-14(9-16)10-22(29)21-12-15-11-20(15)28(21)24(31)26-18-13-27(23(25)30)19-8-3-2-7-17(18)19/h2-3,7-8,13-16,20-21H,4-6,9-12H2,1H3,(H2,25,30)(H,26,31)/t14-,15-,16+,20-,21+/m1/s1
• InChIKey: NZTBXMSEMCTGJH-HRSRVJDHSA-N
• XLogP: 3.73
• TPSA: 106.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?

The IUPAC name of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide (CID 159931894) is 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide.

What is the SMILES notation for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?

The canonical SMILES for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is CO[C@H]1CCC[C@@H](CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)C1.

What is the InChIKey of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?

The InChIKey is NZTBXMSEMCTGJH-HRSRVJDHSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-32-16-6-4-5-14(9-16)10-22(29)21-12-15-11-20(15)28(21)24(31)26-18-13-27(23(25)30)19-8-3-2-7-17(18)19/h2-3,7-8,13-16,20-21H,4-6,9-12H2,1H3,(H2,25,30)(H,26,31)/t14-,15-,16+,20-,21+/m1/s1.

What are the key properties of 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide?

3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3S,5R)-3-[2-[(1R,3S)-3-methoxycyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 159931894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159931894 — identifiers, structure, computed properties (public domain)

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