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

C24H23N3O3 — CID 85090319

IUPAC2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-26-19-10-6-5-9-18(19)21(28)20-23(26)25-22(15-7-3-4-8-15)27(24(20)29)16-11-13-17(30-2)14-12-16/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyCQJOLSZKWFRIAR-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.90
Rot. Bonds3

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

2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090319) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090319
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C24H23N3O3/c1-26-19-10-6-5-9-18(19)21(28)20-23(26)25-22(15-7-3-4-8-15)27(24(20)29)16-11-13-17(30-2)14-12-16/h5-6,9-15H,3-4,7-8H2,1-2H3
InChIKeyCQJOLSZKWFRIAR-UHFFFAOYSA-N
XLogP3.90
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.90
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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Related Compounds

2-[2-[3-(4-Methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 1366773
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
2,5-Dimethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11667985
5-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11675333
6-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151224
8-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151331
2-Methyl-3-[4-({3-[(3S)-3-methyl-1-piperidinyl]propyl}oxy)phenyl]-4(3H)-quinazolinone
CID 24951038
4(3H)-Quinazolinone, 3-(4-methoxyphenyl)-2-phenyl-
CID 708934
3-(4-Methoxyphenyl)-2-methyl-4(3H)-quinazolinone
CID 63137
2-Isopropyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948945
2-Phenyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948946
7-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948948

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 85090319) is 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(C3CCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1.
What is the InChIKey of 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is CQJOLSZKWFRIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-26-19-10-6-5-9-18(19)21(28)20-23(26)25-22(15-7-3-4-8-15)27(24(20)29)16-11-13-17(30-2)14-12-16/h5-6,9-15H,3-4,7-8H2,1-2H3.
What are the key properties of 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 401.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).