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

C25H24ClN3O3 — CID 85090331

IUPAC3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C25H24ClN3O3/c1-28-19-11-7-6-10-17(19)22(30)21-24(28)27-23(15-8-4-3-5-9-15)29(25(21)31)16-12-13-20(32-2)18(26)14-16/h6-7,10-15H,3-5,8-9H2,1-2H3
InChIKeyMNPXMWJDPQJNRW-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.95
Rot. Bonds3

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

3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090331) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090331
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIInChI=1S/C25H24ClN3O3/c1-28-19-11-7-6-10-17(19)22(30)21-24(28)27-23(15-8-4-3-5-9-15)29(25(21)31)16-12-13-20(32-2)18(26)14-16/h6-7,10-15H,3-5,8-9H2,1-2H3
InChIKeyMNPXMWJDPQJNRW-UHFFFAOYSA-N
XLogP4.95
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.95
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-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 85090331) is 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is MNPXMWJDPQJNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-28-19-11-7-6-10-17(19)22(30)21-24(28)27-23(15-8-4-3-5-9-15)29(25(21)31)16-12-13-20(32-2)18(26)14-16/h6-7,10-15H,3-5,8-9H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
3-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 449.94 g/mol, XLogP of 4.95, 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-cyclohexyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).