1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

C63H66N10O3S — CID 157253085

About 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine

1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (PubChem CID 157253085) has the molecular formula C63H66N10O3S and a molecular weight of 1043.36 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.

Molecular Properties

• Compound Name: 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
• PubChem CID: 157253085
• Molecular Formula: C63H66N10O3S
• Molecular Weight: 1043.36 g/mol
• Exact Mass: 1042.50
• IUPAC Name: 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
• SMILES: C[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4C[C@@H](N(Cc5ccccc5)Cc5ccccc5)C[C@H]4C)cnc32)cc1
• InChI: InChI=1S/C35H37N5O3S.C28H29N5/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)37-22-34(38-32)36-21-33(41)31-20-29(19-26(31)2)39(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28;1-20-14-23(32(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22)15-24(20)26-16-30-27-17-31-28-25(33(26)27)12-13-29-28/h3-18,22,26,29,31H,19-21,23-24H2,1-2H3,(H,36,38);2-13,16-17,20,23-24,29H,14-15,18-19H2,1H3/t26-,29+,31+;20-,23+,24+/m11/s1
• InChIKey: AWOHVKACKBAHNJ-SZWGYGIOSA-N
• XLogP: 11.87
• TPSA: 146.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.36
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?

The IUPAC name of 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine (CID 157253085) is 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine.

What is the SMILES notation for 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?

The canonical SMILES for 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is C[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4C[C@@H](N(Cc5ccccc5)Cc5ccccc5)C[C@H]4C)cnc32)cc1.

What is the InChIKey of 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?

The InChIKey is AWOHVKACKBAHNJ-SZWGYGIOSA-N. The full InChI is InChI=1S/C35H37N5O3S.C28H29N5/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)37-22-34(38-32)36-21-33(41)31-20-29(19-26(31)2)39(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28;1-20-14-23(32(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22)15-24(20)26-16-30-27-17-31-28-25(33(26)27)12-13-29-28/h3-18,22,26,29,31H,19-21,23-24H2,1-2H3,(H,36,38);2-13,16-17,20,23-24,29H,14-15,18-19H2,1H3/t26-,29+,31+;20-,23+,24+/m11/s1.

What are the key properties of 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine?

1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine has a molecular weight of 1043.36 g/mol, XLogP of 11.87, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4S)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone;(1S,3R,4S)-N,N-dibenzyl-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine is sourced from PubChem (CID 157253085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).