2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione

C23H29N3O2 — CID 4975526

IUPAC2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCCCCn1c(C2CCCCC2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIInChI=1S/C23H29N3O2/c1-3-4-10-15-26-21(16-11-6-5-7-12-16)24-22-19(23(26)28)20(27)17-13-8-9-14-18(17)25(22)2/h8-9,13-14,16H,3-7,10-12,15H2,1-2H3
InChIKeyAQUIYYNEZMJQLD-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.49
Rot. Bonds5

About 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione

2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione (PubChem CID 4975526) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione
PubChem CID4975526
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione
SMILESCCCCCn1c(C2CCCCC2)nc2c(c(=O)c3ccccc3n2C)c1=O
InChIInChI=1S/C23H29N3O2/c1-3-4-10-15-26-21(16-11-6-5-7-12-16)24-22-19(23(26)28)20(27)17-13-8-9-14-18(17)25(22)2/h8-9,13-14,16H,3-7,10-12,15H2,1-2H3
InChIKeyAQUIYYNEZMJQLD-UHFFFAOYSA-N
XLogP4.49
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexyl-3-(4-iodophenyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione
CID 139480524
10-methyl-2-phenyl-3-propylpyrimido[4,5-b]quinoline-4,5-dione
CID 4894058
10-methyl-2-pentyl-3-phenylpyrimido[4,5-b]quinoline-4,5-dione
CID 7678744
3-benzyl-2,10-dimethylpyrimido[4,5-b]quinoline-4,5-dione
CID 7646754
3-benzyl-2-ethyl-10-methylpyrimido[4,5-b]quinoline-4,5-dione
CID 7660271
2-ethyl-10-methyl-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 7677353
10-methyl-3-propyl-2-(3,4,5-trimethoxyphenyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2034555
1-cyclohexyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005289
10-methyl-2-(4-methylphenyl)-3-(2-phenylethyl)pyrimido[4,5-b]quinoline-4,5-dione
CID 2032213
5-butylbenzo[k]phenanthridin-6-one
CID 46885584
4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione?
The IUPAC name of 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione (CID 4975526) is 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione?
The canonical SMILES for 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione is CCCCCn1c(C2CCCCC2)nc2c(c(=O)c3ccccc3n2C)c1=O.
What is the InChIKey of 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione?
The InChIKey is AQUIYYNEZMJQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-4-10-15-26-21(16-11-6-5-7-12-16)24-22-19(23(26)28)20(27)17-13-8-9-14-18(17)25(22)2/h8-9,13-14,16H,3-7,10-12,15H2,1-2H3.
What are the key properties of 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione?
2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione has a molecular weight of 379.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-10-methyl-3-pentylpyrimido[4,5-b]quinoline-4,5-dione is sourced from PubChem (CID 4975526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).