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

C27H33N7O3 — CID 136505860

IUPAC7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2cnn(C)c2)[C@@H](C)C1
InChIInChI=1S/C27H33N7O3/c1-17-10-24-22(25-23(26(35)30-24)13-29-34(25)20-4-8-37-9-5-20)11-21(17)27(36)33-7-6-32(18(2)14-33)16-19-12-28-31(3)15-19/h10-13,15,18,20H,4-9,14,16H2,1-3H3,(H,30,35)/t18-/m0/s1
InChIKeyMPFYNVPWKOBCOE-SFHVURJKSA-N
MW503.61 g/mol
LogP2.62
Rot. Bonds4

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

7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505860) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136505860
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(Cc2cnn(C)c2)[C@@H](C)C1
InChIInChI=1S/C27H33N7O3/c1-17-10-24-22(25-23(26(35)30-24)13-29-34(25)20-4-8-37-9-5-20)11-21(17)27(36)33-7-6-32(18(2)14-33)16-19-12-28-31(3)15-19/h10-13,15,18,20H,4-9,14,16H2,1-3H3,(H,30,35)/t18-/m0/s1
InChIKeyMPFYNVPWKOBCOE-SFHVURJKSA-N
XLogP2.62
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505860) is 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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-[(1-methylpyrazol-4-yl)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(Cc2cnn(C)c2)[C@@H](C)C1.
What is the InChIKey of 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is MPFYNVPWKOBCOE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-17-10-24-22(25-23(26(35)30-24)13-29-34(25)20-4-8-37-9-5-20)11-21(17)27(36)33-7-6-32(18(2)14-33)16-19-12-28-31(3)15-19/h10-13,15,18,20H,4-9,14,16H2,1-3H3,(H,30,35)/t18-/m0/s1.
What are the key properties of 7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 503.61 g/mol, XLogP of 2.62, 4 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-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).