1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride

C27H38ClN5O3 — CID 162337000

IUPAC1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
SMILESCOCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CCC4)c23)C[C@H]1C.Cl
InChIInChI=1S/C27H37N5O3.ClH/c1-18-13-24-22(25-23(26(33)29-24)15-28-32(25)17-20-7-6-8-20)14-21(18)27(34)31-11-10-30(19(2)16-31)9-4-5-12-35-3;/h13-15,19-20H,4-12,16-17H2,1-3H3,(H,29,33);1H/t19-;/m1./s1
InChIKeyOOIMXYDOYXRERT-FSRHSHDFSA-N
MW516.09 g/mol
LogP3.98
Rot. Bonds8

About 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride

1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride (PubChem CID 162337000) has the molecular formula C27H38ClN5O3 and a molecular weight of 516.09 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
PubChem CID162337000
Molecular FormulaC27H38ClN5O3
Molecular Weight516.09 g/mol
Exact Mass515.27
IUPAC Name1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
SMILESCOCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CCC4)c23)C[C@H]1C.Cl
InChIInChI=1S/C27H37N5O3.ClH/c1-18-13-24-22(25-23(26(33)29-24)15-28-32(25)17-20-7-6-8-20)14-21(18)27(34)31-11-10-30(19(2)16-31)9-4-5-12-35-3;/h13-15,19-20H,4-12,16-17H2,1-3H3,(H,29,33);1H/t19-;/m1./s1
InChIKeyOOIMXYDOYXRERT-FSRHSHDFSA-N
XLogP3.98
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride?
The IUPAC name of 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride (CID 162337000) is 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride?
The canonical SMILES for 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride is COCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CCC4)c23)C[C@H]1C.Cl.
What is the InChIKey of 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride?
The InChIKey is OOIMXYDOYXRERT-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H37N5O3.ClH/c1-18-13-24-22(25-23(26(33)29-24)15-28-32(25)17-20-7-6-8-20)14-21(18)27(34)31-11-10-30(19(2)16-31)9-4-5-12-35-3;/h13-15,19-20H,4-12,16-17H2,1-3H3,(H,29,33);1H/t19-;/m1./s1.
What are the key properties of 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride?
1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride has a molecular weight of 516.09 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-[(3R)-4-(4-methoxybutyl)-3-methylpiperazine-1-carbonyl]-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 162337000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).