5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

C26H33N3O5 — CID 3689712

IUPAC5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCCCCCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC3=CC(C)(C)CC(=O)C32)cc1OC
InChIInChI=1S/C26H33N3O5/c1-5-6-7-8-11-34-18-10-9-15(12-19(18)33-4)20-21-16(13-26(2,3)14-17(21)30)27-23-22(20)24(31)29-25(32)28-23/h9-10,12-13,20-21H,5-8,11,14H2,1-4H3,(H3,27,28,29,31,32)
InChIKeyQDLVUDHYVDQJBY-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.09
Rot. Bonds8

About 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione

5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 3689712) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID3689712
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCCCCCCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC3=CC(C)(C)CC(=O)C32)cc1OC
InChIInChI=1S/C26H33N3O5/c1-5-6-7-8-11-34-18-10-9-15(12-19(18)33-4)20-21-16(13-26(2,3)14-17(21)30)27-23-22(20)24(31)29-25(32)28-23/h9-10,12-13,20-21H,5-8,11,14H2,1-4H3,(H3,27,28,29,31,32)
InChIKeyQDLVUDHYVDQJBY-UHFFFAOYSA-N
XLogP4.09
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione 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

ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750840
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
(5R)-5-(3-methoxy-4-prop-2-enoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7272220
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
5-(4-heptoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 17275082
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846867
methyl 6-ethyl-4-(3-methoxy-4-nonoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846861
pentyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089320
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233435

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 3689712) is 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CCCCCCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC3=CC(C)(C)CC(=O)C32)cc1OC.
What is the InChIKey of 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is QDLVUDHYVDQJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-6-7-8-11-34-18-10-9-15(12-19(18)33-4)20-21-16(13-26(2,3)14-17(21)30)27-23-22(20)24(31)29-25(32)28-23/h9-10,12-13,20-21H,5-8,11,14H2,1-4H3,(H3,27,28,29,31,32).
What are the key properties of 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 467.57 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxy-3-methoxyphenyl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 3689712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).