1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol

C28H29ClN4OS — CID 14649625

About 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol

1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 14649625) has the molecular formula C28H29ClN4OS and a molecular weight of 505.09 g/mol. Its IUPAC name is 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 14649625
• Molecular Formula: C28H29ClN4OS
• Molecular Weight: 505.09 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: Cc1nnc2n1-c1sc(CCc3ccc(CC(C)(C)O)cc3)cc1C(c1ccccc1Cl)=NC2C
• InChI: InChI=1S/C28H29ClN4OS/c1-17-26-32-31-18(2)33(26)27-23(25(30-17)22-7-5-6-8-24(22)29)15-21(35-27)14-13-19-9-11-20(12-10-19)16-28(3,4)34/h5-12,15,17,34H,13-14,16H2,1-4H3
• InChIKey: NYBVLGHKAODGSH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.09
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol (CID 14649625) is 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nnc2n1-c1sc(CCc3ccc(CC(C)(C)O)cc3)cc1C(c1ccccc1Cl)=NC2C.

What is the InChIKey of 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is NYBVLGHKAODGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4OS/c1-17-26-32-31-18(2)33(26)27-23(25(30-17)22-7-5-6-8-24(22)29)15-21(35-27)14-13-19-9-11-20(12-10-19)16-28(3,4)34/h5-12,15,17,34H,13-14,16H2,1-4H3.

What are the key properties of 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol?

1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 505.09 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 14649625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).