1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione

C21H26N4O4 — CID 163317711

IUPAC1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)c2cccc(=O)n21
InChIInChI=1S/C21H26N4O4/c1-4-6-15-13-9-14(16-7-5-8-18(26)25(15)16)12-24(11-13)20(28)17-10-19(27)23(3)21(29)22(17)2/h5,7-8,10,13-15H,4,6,9,11-12H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyJOFRBPNNXFUYOE-ZNMIVQPWSA-N
MW398.46 g/mol
LogP0.85
Rot. Bonds3

About 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione (PubChem CID 163317711) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione
PubChem CID163317711
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)c2cccc(=O)n21
InChIInChI=1S/C21H26N4O4/c1-4-6-15-13-9-14(16-7-5-8-18(26)25(15)16)12-24(11-13)20(28)17-10-19(27)23(3)21(29)22(17)2/h5,7-8,10,13-15H,4,6,9,11-12H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyJOFRBPNNXFUYOE-ZNMIVQPWSA-N
XLogP0.85
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-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

(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
(1R,8S,9S)-8-propyl-11-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164699901
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-(1,2,5-trimethylpyrrole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166598571
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8S,9S)-11-(3-fluoro-4-hydroxybenzoyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165421167
(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695113
N,N-dimethyl-3-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propane-1-sulfonamide
CID 164688597
(1R,8S,9S)-11-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164692046
(1R,8S,9S)-11-(3-phenylmethoxypropyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165426419
(1R,8S,9S)-11-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306304
(1R,8S,9S)-8-(3-methylbutyl)-11-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163318469

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione (CID 163317711) is 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C2)c2cccc(=O)n21.
What is the InChIKey of 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione?
The InChIKey is JOFRBPNNXFUYOE-ZNMIVQPWSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-6-15-13-9-14(16-7-5-8-18(26)25(15)16)12-24(11-13)20(28)17-10-19(27)23(3)21(29)22(17)2/h5,7-8,10,13-15H,4,6,9,11-12H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 163317711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).