3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione

C24H22ClN3O3 — CID 85090332

IUPAC3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C24H22ClN3O3/c1-27-18-10-6-5-9-16(18)21(29)20-23(27)26-22(14-7-3-4-8-14)28(24(20)30)15-11-12-19(31-2)17(25)13-15/h5-6,9-14H,3-4,7-8H2,1-2H3
InChIKeyDAOJQOUJVNZWGK-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.56
Rot. Bonds3

About 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione

3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090332) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090332
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C24H22ClN3O3/c1-27-18-10-6-5-9-16(18)21(29)20-23(27)26-22(14-7-3-4-8-14)28(24(20)30)15-11-12-19(31-2)17(25)13-15/h5-6,9-14H,3-4,7-8H2,1-2H3
InChIKeyDAOJQOUJVNZWGK-UHFFFAOYSA-N
XLogP4.56
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 85090332) is 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is DAOJQOUJVNZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-27-18-10-6-5-9-16(18)21(29)20-23(27)26-22(14-7-3-4-8-14)28(24(20)30)15-11-12-19(31-2)17(25)13-15/h5-6,9-14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 435.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).