(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C26H28N4OS — CID 135952053

About (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135952053) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• PubChem CID: 135952053
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
• SMILES: Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H]([C@H]1CC=CCC1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C26H28N4OS/c1-15-21-22(16-9-5-4-6-10-16)23-18(13-26(2,3)14-19(23)31)27-24(21)30(29-15)25-28-17-11-7-8-12-20(17)32-25/h4-5,7-8,11-12,16,22,27H,6,9-10,13-14H2,1-3H3/t16-,22+/m0/s1
• InChIKey: GIVACYCDGIYMJO-KSFYIVLOSA-N
• XLogP: 6.30
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135952053) is (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H]([C@H]1CC=CCC1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

The InChIKey is GIVACYCDGIYMJO-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-15-21-22(16-9-5-4-6-10-16)23-18(13-26(2,3)14-19(23)31)27-24(21)30(29-15)25-28-17-11-7-8-12-20(17)32-25/h4-5,7-8,11-12,16,22,27H,6,9-10,13-14H2,1-3H3/t16-,22+/m0/s1.

What are the key properties of (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?

(4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 444.60 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(1,3-benzothiazol-2-yl)-4-[(1R)-cyclohex-3-en-1-yl]-3,7,7-trimethyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135952053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).