(1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H31ClN4O4 — CID 171088230

About (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 171088230) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 171088230
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](CO)C[C@@H]3CCCNC3=O)N(C(=O)c3cc4cccc(Cl)c4[nH]3)C[C@@H]21
• InChI: InChI=1S/C25H31ClN4O4/c1-25(2)16-11-30(24(34)18-10-13-5-3-7-17(26)20(13)29-18)21(19(16)25)23(33)28-15(12-31)9-14-6-4-8-27-22(14)32/h3,5,7,10,14-16,19,21,29,31H,4,6,8-9,11-12H2,1-2H3,(H,27,32)(H,28,33)/t14-,15-,16-,19-,21-/m0/s1
• InChIKey: GETXVXNGJREHIZ-DQIRPTDVSA-N
• XLogP: 2.31
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 171088230) is (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](CO)C[C@@H]3CCCNC3=O)N(C(=O)c3cc4cccc(Cl)c4[nH]3)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GETXVXNGJREHIZ-DQIRPTDVSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-25(2)16-11-30(24(34)18-10-13-5-3-7-17(26)20(13)29-18)21(19(16)25)23(33)28-15(12-31)9-14-6-4-8-27-22(14)32/h3,5,7,10,14-16,19,21,29,31H,4,6,8-9,11-12H2,1-2H3,(H,27,32)(H,28,33)/t14-,15-,16-,19-,21-/m0/s1.

What are the key properties of (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-(7-chloro-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 171088230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).