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

C25H25N3O3 — CID 85090322

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C25H25N3O3/c1-27-20-11-7-6-10-19(20)22(29)21-24(27)26-23(16-8-4-3-5-9-16)28(25(21)30)17-12-14-18(31-2)15-13-17/h6-7,10-16H,3-5,8-9H2,1-2H3
InChIKeyVDPJWVIWNFNUPS-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.29
Rot. Bonds3

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

2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 85090322) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID85090322
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCOc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIInChI=1S/C25H25N3O3/c1-27-20-11-7-6-10-19(20)22(29)21-24(27)26-23(16-8-4-3-5-9-16)28(25(21)30)17-12-14-18(31-2)15-13-17/h6-7,10-16H,3-5,8-9H2,1-2H3
InChIKeyVDPJWVIWNFNUPS-UHFFFAOYSA-N
XLogP4.29
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.29
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 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione (CID 85090322) is 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is VDPJWVIWNFNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-27-20-11-7-6-10-19(20)22(29)21-24(27)26-23(16-8-4-3-5-9-16)28(25(21)30)17-12-14-18(31-2)15-13-17/h6-7,10-16H,3-5,8-9H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione?
2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 415.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 85090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).