1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one

C29H41N5O2 — CID 137152331

IUPAC1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCCCCC4)c23)CC1
InChIInChI=1S/C29H41N5O2/c1-3-4-5-10-13-32-14-16-33(17-15-32)29(36)23-19-24-26(18-21(23)2)31-28(35)25-20-30-34(27(24)25)22-11-8-6-7-9-12-22/h18-20,22H,3-17H2,1-2H3,(H,31,35)
InChIKeyREJWHDOYBQDTRD-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.42
Rot. Bonds7

About 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one

1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 137152331) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID137152331
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCCCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCCCCC4)c23)CC1
InChIInChI=1S/C29H41N5O2/c1-3-4-5-10-13-32-14-16-33(17-15-32)29(36)23-19-24-26(18-21(23)2)31-28(35)25-20-30-34(27(24)25)22-11-8-6-7-9-12-22/h18-20,22H,3-17H2,1-2H3,(H,31,35)
InChIKeyREJWHDOYBQDTRD-UHFFFAOYSA-N
XLogP5.42
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one (CID 137152331) is 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one is CCCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCCCCC4)c23)CC1.
What is the InChIKey of 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is REJWHDOYBQDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-3-4-5-10-13-32-14-16-33(17-15-32)29(36)23-19-24-26(18-21(23)2)31-28(35)25-20-30-34(27(24)25)22-11-8-6-7-9-12-22/h18-20,22H,3-17H2,1-2H3,(H,31,35).
What are the key properties of 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one?
1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 491.68 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-8-(4-hexylpiperazine-1-carbonyl)-7-methyl-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 137152331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).