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

C28H35N7O3 — CID 136505856

IUPAC8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCn1ccc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)C[C@@H]2C)n1
InChIInChI=1S/C28H35N7O3/c1-4-34-8-5-20(31-34)17-32-9-10-33(16-19(32)3)28(37)22-14-23-25(13-18(22)2)30-27(36)24-15-29-35(26(23)24)21-6-11-38-12-7-21/h5,8,13-15,19,21H,4,6-7,9-12,16-17H2,1-3H3,(H,30,36)/t19-/m0/s1
InChIKeyQOXXHJHZHVZZPA-IBGZPJMESA-N
MW517.63 g/mol
LogP3.10
Rot. Bonds5

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

8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505856) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136505856
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCn1ccc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)C[C@@H]2C)n1
InChIInChI=1S/C28H35N7O3/c1-4-34-8-5-20(31-34)17-32-9-10-33(16-19(32)3)28(37)22-14-23-25(13-18(22)2)30-27(36)24-15-29-35(26(23)24)21-6-11-38-12-7-21/h5,8,13-15,19,21H,4,6-7,9-12,16-17H2,1-3H3,(H,30,36)/t19-/m0/s1
InChIKeyQOXXHJHZHVZZPA-IBGZPJMESA-N
XLogP3.10
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[(1-ethylpyrazol-3-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-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505856) is 8-[(3S)-4-[(1-ethylpyrazol-3-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-ethylpyrazol-3-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-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is CCn1ccc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)C[C@@H]2C)n1.
What is the InChIKey of 8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is QOXXHJHZHVZZPA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O3/c1-4-34-8-5-20(31-34)17-32-9-10-33(16-19(32)3)28(37)22-14-23-25(13-18(22)2)30-27(36)24-15-29-35(26(23)24)21-6-11-38-12-7-21/h5,8,13-15,19,21H,4,6-7,9-12,16-17H2,1-3H3,(H,30,36)/t19-/m0/s1.
What are the key properties of 8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
8-[(3S)-4-[(1-ethylpyrazol-3-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 517.63 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[(1-ethylpyrazol-3-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 136505856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).