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

C26H35N5O4 — CID 136505572

IUPAC8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCOCC4)c23)C[C@@H]1C
InChIInChI=1S/C26H35N5O4/c1-17-13-23-21(24-22(25(32)28-23)15-27-31(24)19-5-11-35-12-6-19)14-20(17)26(33)30-9-8-29(18(2)16-30)7-4-10-34-3/h13-15,18-19H,4-12,16H2,1-3H3,(H,28,32)/t18-/m0/s1
InChIKeyBECMPLVCKSHLBP-SFHVURJKSA-N
MW481.60 g/mol
LogP2.72
Rot. Bonds6

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

8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505572) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136505572
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCOCC4)c23)C[C@@H]1C
InChIInChI=1S/C26H35N5O4/c1-17-13-23-21(24-22(25(32)28-23)15-27-31(24)19-5-11-35-12-6-19)14-20(17)26(33)30-9-8-29(18(2)16-30)7-4-10-34-3/h13-15,18-19H,4-12,16H2,1-3H3,(H,28,32)/t18-/m0/s1
InChIKeyBECMPLVCKSHLBP-SFHVURJKSA-N
XLogP2.72
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-8-[4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136619049
1-cyclopentyl-8-[(3R)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505941
1-cyclopentyl-8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;methane
CID 161418209
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162307711
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
8-[(3S)-4-[2-(cyclopropylmethoxy)ethyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505633
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136619104
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
1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162337000
7-ethyl-8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 137152318
7-methyl-1-(oxan-4-yl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 169430023
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

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-(3-methoxypropyl)-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-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505572) is 8-[(3S)-4-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCOCC4)c23)C[C@@H]1C.
What is the InChIKey of 8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is BECMPLVCKSHLBP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-17-13-23-21(24-22(25(32)28-23)15-27-31(24)19-5-11-35-12-6-19)14-20(17)26(33)30-9-8-29(18(2)16-30)7-4-10-34-3/h13-15,18-19H,4-12,16H2,1-3H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 481.60 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-(3-methoxypropyl)-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).