N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide

C31H33N5O2S — CID 67150781

IUPACN-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)N3CC[C@H]4[C@H](c5ccsc5)Nc5ccccc5[C@@H]43)cc2[nH]1
InChIInChI=1S/C31H33N5O2S/c1-18-32-26-11-10-19(16-27(26)33-18)30(37)35-25-9-5-3-7-22(25)31(38)36-14-12-23-28(20-13-15-39-17-20)34-24-8-4-2-6-21(24)29(23)36/h2,4,6,8,10-11,13,15-17,22-23,25,28-29,34H,3,5,7,9,12,14H2,1H3,(H,32,33)(H,35,37)/t22-,23-,25+,28-,29-/m0/s1
InChIKeyUBZRNSCRFNMTGJ-YDULCBHVSA-N
MW539.71 g/mol
LogP5.98
Rot. Bonds4

About N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 67150781) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide
PubChem CID67150781
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)N3CC[C@H]4[C@H](c5ccsc5)Nc5ccccc5[C@@H]43)cc2[nH]1
InChIInChI=1S/C31H33N5O2S/c1-18-32-26-11-10-19(16-27(26)33-18)30(37)35-25-9-5-3-7-22(25)31(38)36-14-12-23-28(20-13-15-39-17-20)34-24-8-4-2-6-21(24)29(23)36/h2,4,6,8,10-11,13,15-17,22-23,25,28-29,34H,3,5,7,9,12,14H2,1H3,(H,32,33)(H,35,37)/t22-,23-,25+,28-,29-/m0/s1
InChIKeyUBZRNSCRFNMTGJ-YDULCBHVSA-N
XLogP5.98
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide (CID 67150781) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C(=O)N3CC[C@H]4[C@H](c5ccsc5)Nc5ccccc5[C@@H]43)cc2[nH]1.
What is the InChIKey of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is UBZRNSCRFNMTGJ-YDULCBHVSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-18-32-26-11-10-19(16-27(26)33-18)30(37)35-25-9-5-3-7-22(25)31(38)36-14-12-23-28(20-13-15-39-17-20)34-24-8-4-2-6-21(24)29(23)36/h2,4,6,8,10-11,13,15-17,22-23,25,28-29,34H,3,5,7,9,12,14H2,1H3,(H,32,33)(H,35,37)/t22-,23-,25+,28-,29-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide?
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67150781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).