(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C23H27N5O3S — CID 67345054

About (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67345054) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• PubChem CID: 67345054
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
• SMILES: CNC1CCC(n2c([C@@H](C)O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
• InChI: InChI=1S/C23H27N5O3S/c1-15(29)22-26-20-14-25-23-19(21(20)28(22)17-10-8-16(24-2)9-11-17)12-13-27(23)32(30,31)18-6-4-3-5-7-18/h3-7,12-17,24,29H,8-11H2,1-2H3/t15-,16?,17?/m1/s1
• InChIKey: JUDPWCYAGQLNCF-KLAILNCOSA-N
• XLogP: 3.38
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The IUPAC name of (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67345054) is (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

What is the SMILES notation for (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The canonical SMILES for (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CNC1CCC(n2c([C@@H](C)O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.

What is the InChIKey of (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

The InChIKey is JUDPWCYAGQLNCF-KLAILNCOSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15(29)22-26-20-14-25-23-19(21(20)28(22)17-10-8-16(24-2)9-11-17)12-13-27(23)32(30,31)18-6-4-3-5-7-18/h3-7,12-17,24,29H,8-11H2,1-2H3/t15-,16?,17?/m1/s1.

What are the key properties of (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?

(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 453.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 67345054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).