1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

C32H30N6O — CID 66846394

IUPAC1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCCN1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C32H30N6O/c1-3-36-14-16-37(17-15-36)25-9-11-26(12-10-25)38-31-27-19-22(24-18-23-6-4-5-7-28(23)33-20-24)8-13-29(27)34-21-30(31)35(2)32(38)39/h4-13,18-21H,3,14-17H2,1-2H3
InChIKeyHGGDSAPRLASYBE-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.23
Rot. Bonds4

About 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one

1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (PubChem CID 66846394) has the molecular formula C32H30N6O and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
PubChem CID66846394
Molecular FormulaC32H30N6O
Molecular Weight514.63 g/mol
Exact Mass514.25
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one
SMILESCCN1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1
InChIInChI=1S/C32H30N6O/c1-3-36-14-16-37(17-15-36)25-9-11-26(12-10-25)38-31-27-19-22(24-18-23-6-4-5-7-28(23)33-20-24)8-13-29(27)34-21-30(31)35(2)32(38)39/h4-13,18-21H,3,14-17H2,1-2H3
InChIKeyHGGDSAPRLASYBE-UHFFFAOYSA-N
XLogP5.23
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one (CID 66846394) is 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is CCN1CCN(c2ccc(-n3c(=O)n(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
The InChIKey is HGGDSAPRLASYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O/c1-3-36-14-16-37(17-15-36)25-9-11-26(12-10-25)38-31-27-19-22(24-18-23-6-4-5-7-28(23)33-20-24)8-13-29(27)34-21-30(31)35(2)32(38)39/h4-13,18-21H,3,14-17H2,1-2H3.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one?
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one has a molecular weight of 514.63 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-8-quinolin-3-ylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 66846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).