7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C22H19ClN4O3 — CID 10202492

IUPAC7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(C(c2ccccn2)C2CCCC2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C22H19ClN4O3/c23-13-8-9-14-16(11-13)25-18-17(20(14)28)22(30)27(26-21(18)29)19(12-5-1-2-6-12)15-7-3-4-10-24-15/h3-4,7-12,19H,1-2,5-6H2,(H,25,28)(H,26,29)
InChIKeyVIURRUCEASJZMV-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.36
Rot. Bonds3

About 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 10202492) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID10202492
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(C(c2ccccn2)C2CCCC2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C22H19ClN4O3/c23-13-8-9-14-16(11-13)25-18-17(20(14)28)22(30)27(26-21(18)29)19(12-5-1-2-6-12)15-7-3-4-10-24-15/h3-4,7-12,19H,1-2,5-6H2,(H,25,28)(H,26,29)
InChIKeyVIURRUCEASJZMV-UHFFFAOYSA-N
XLogP3.36
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 10202492) is 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(C(c2ccccn2)C2CCCC2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is VIURRUCEASJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-13-8-9-14-16(11-13)25-18-17(20(14)28)22(30)27(26-21(18)29)19(12-5-1-2-6-12)15-7-3-4-10-24-15/h3-4,7-12,19H,1-2,5-6H2,(H,25,28)(H,26,29).
What are the key properties of 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 422.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[cyclopentyl(pyridin-2-yl)methyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 10202492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).