N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide

C29H32N4O2 — CID 11518407

IUPACN-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3ncc[nH]3)Cc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C29H32N4O2/c34-28(19-8-2-1-3-9-19)32-25-13-7-6-12-23(25)29(35)33-17-14-22-24(27-30-15-16-31-27)18-20-10-4-5-11-21(20)26(22)33/h1-5,8-11,15-16,22-26H,6-7,12-14,17-18H2,(H,30,31)(H,32,34)/t22-,23+,24-,25-,26+/m1/s1
InChIKeyATPGUQAMBKYKRK-OAQXCZEZSA-N
MW468.60 g/mol
LogP4.63
Rot. Bonds4

About N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide (PubChem CID 11518407) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide
PubChem CID11518407
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3ncc[nH]3)Cc3ccccc3[C@@H]21)c1ccccc1
InChIInChI=1S/C29H32N4O2/c34-28(19-8-2-1-3-9-19)32-25-13-7-6-12-23(25)29(35)33-17-14-22-24(27-30-15-16-31-27)18-20-10-4-5-11-21(20)26(22)33/h1-5,8-11,15-16,22-26H,6-7,12-14,17-18H2,(H,30,31)(H,32,34)/t22-,23+,24-,25-,26+/m1/s1
InChIKeyATPGUQAMBKYKRK-OAQXCZEZSA-N
XLogP4.63
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide (CID 11518407) is N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3ncc[nH]3)Cc3ccccc3[C@@H]21)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is ATPGUQAMBKYKRK-OAQXCZEZSA-N. The full InChI is InChI=1S/C29H32N4O2/c34-28(19-8-2-1-3-9-19)32-25-13-7-6-12-23(25)29(35)33-17-14-22-24(27-30-15-16-31-27)18-20-10-4-5-11-21(20)26(22)33/h1-5,8-11,15-16,22-26H,6-7,12-14,17-18H2,(H,30,31)(H,32,34)/t22-,23+,24-,25-,26+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide?
N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 468.60 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-imidazol-2-yl)-2,3,3a,4,5,9b-hexahydrobenzo[g]indole-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 11518407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).