8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C32H43N7O3 — CID 136505869

About 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505869) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 136505869
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2c(C)nn(C(C)(C)C)c2C)[C@@H](C)C1
• InChI: InChI=1S/C32H43N7O3/c1-19-14-28-25(29-26(30(40)34-28)16-33-38(29)23-8-12-42-13-9-23)15-24(19)31(41)37-11-10-36(20(2)17-37)18-27-21(3)35-39(22(27)4)32(5,6)7/h14-16,20,23H,8-13,17-18H2,1-7H3,(H,34,40)/t20-/m0/s1
• InChIKey: ZWGSLQGWBJCXQL-FQEVSTJZSA-N
• XLogP: 4.45
• TPSA: 101.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505869) is 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2c(C)nn(C(C)(C)C)c2C)[C@@H](C)C1.

What is the InChIKey of 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is ZWGSLQGWBJCXQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-19-14-28-25(29-26(30(40)34-28)16-33-38(29)23-8-12-42-13-9-23)15-24(19)31(41)37-11-10-36(20(2)17-37)18-27-21(3)35-39(22(27)4)32(5,6)7/h14-16,20,23H,8-13,17-18H2,1-7H3,(H,34,40)/t20-/m0/s1.

What are the key properties of 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 573.74 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-4-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).