[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H32ClN5O3S — CID 59677578

About [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone

[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59677578) has the molecular formula C29H32ClN5O3S and a molecular weight of 566.13 g/mol. Its IUPAC name is [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 59677578
• Molecular Formula: C29H32ClN5O3S
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.19
• IUPAC Name: [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)N3CCC[C@H]3Cn3ccnc3)c3cccnc32)CC1
• InChI: InChI=1S/C29H32ClN5O3S/c1-39(37,38)34-13-8-20(9-14-34)27-24-7-6-22(30)16-21(24)17-26(25-5-2-10-32-28(25)27)29(36)35-12-3-4-23(35)18-33-15-11-31-19-33/h2,5-7,10-11,15-17,19-20,23,27H,3-4,8-9,12-14,18H2,1H3/t23-,27?/m0/s1
• InChIKey: ZKQZGPJBKKGDGR-DCCUJTHKSA-N
• XLogP: 4.28
• TPSA: 88.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.13
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59677578) is [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(C(=O)N3CCC[C@H]3Cn3ccnc3)c3cccnc32)CC1.

What is the InChIKey of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is ZKQZGPJBKKGDGR-DCCUJTHKSA-N. The full InChI is InChI=1S/C29H32ClN5O3S/c1-39(37,38)34-13-8-20(9-14-34)27-24-7-6-22(30)16-21(24)17-26(25-5-2-10-32-28(25)27)29(36)35-12-3-4-23(35)18-33-15-11-31-19-33/h2,5-7,10-11,15-17,19-20,23,27H,3-4,8-9,12-14,18H2,1H3/t23-,27?/m0/s1.

What are the key properties of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone?

[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 566.13 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-[(2S)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59677578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).