7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C32H39N7O3 — CID 136505889

About 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505889) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 136505889
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2cccnc2N2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C32H39N7O3/c1-21-16-28-26(29-27(31(40)35-28)18-34-39(29)24-7-14-42-15-8-24)17-25(21)32(41)38-13-12-37(22(2)19-38)20-23-6-5-9-33-30(23)36-10-3-4-11-36/h5-6,9,16-18,22,24H,3-4,7-8,10-15,19-20H2,1-2H3,(H,35,40)/t22-/m0/s1
• InChIKey: OBTKVBNUVHIFQX-QFIPXVFZSA-N
• XLogP: 3.88
• TPSA: 99.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505889) is 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2cccnc2N2CCCC2)[C@@H](C)C1.

What is the InChIKey of 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is OBTKVBNUVHIFQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-21-16-28-26(29-27(31(40)35-28)18-34-39(29)24-7-14-42-15-8-24)17-25(21)32(41)38-13-12-37(22(2)19-38)20-23-6-5-9-33-30(23)36-10-3-4-11-36/h5-6,9,16-18,22,24H,3-4,7-8,10-15,19-20H2,1-2H3,(H,35,40)/t22-/m0/s1.

What are the key properties of 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 569.71 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).