12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H23N5O2S — CID 146692690

About 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 146692690) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 146692690
• Molecular Formula: C18H23N5O2S
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.16
• IUPAC Name: 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CC1(C)C[C@@H](CS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C18H23N5O2S/c1-18(2)8-11(10-26(24,25)12-3-4-12)7-13(18)17-22-21-15-9-20-16-14(23(15)17)5-6-19-16/h5-6,9,11-13,19H,3-4,7-8,10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: QJHJSYJQOSBFHY-WCQYABFASA-N
• XLogP: 2.70
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 146692690) is 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC1(C)C[C@@H](CS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is QJHJSYJQOSBFHY-WCQYABFASA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-18(2)8-11(10-26(24,25)12-3-4-12)7-13(18)17-22-21-15-9-20-16-14(23(15)17)5-6-19-16/h5-6,9,11-13,19H,3-4,7-8,10H2,1-2H3/t11-,13+/m0/s1.

What are the key properties of 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 373.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 146692690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).