(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H32N4O3 — CID 163313387

IUPAC(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c(=O)[nH]1
InChIInChI=1S/C24H32N4O3/c1-14(2)8-9-21-18-10-17(20-6-5-7-22(29)28(20)21)12-27(13-18)23(30)11-19-15(3)25-16(4)26-24(19)31/h5-7,14,17-18,21H,8-13H2,1-4H3,(H,25,26,31)/t17-,18+,21+/m1/s1
InChIKeyRCKONTCNNMMSPR-LQWHRVPQSA-N
MW424.55 g/mol
LogP2.71
Rot. Bonds5

About (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163313387) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163313387
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c(=O)[nH]1
InChIInChI=1S/C24H32N4O3/c1-14(2)8-9-21-18-10-17(20-6-5-7-22(29)28(20)21)12-27(13-18)23(30)11-19-15(3)25-16(4)26-24(19)31/h5-7,14,17-18,21H,8-13H2,1-4H3,(H,25,26,31)/t17-,18+,21+/m1/s1
InChIKeyRCKONTCNNMMSPR-LQWHRVPQSA-N
XLogP2.71
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163313387) is (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nc(C)c(CC(=O)N2C[C@H]3C[C@@H](C2)[C@H](CCC(C)C)n2c3cccc2=O)c(=O)[nH]1.
What is the InChIKey of (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RCKONTCNNMMSPR-LQWHRVPQSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-14(2)8-9-21-18-10-17(20-6-5-7-22(29)28(20)21)12-27(13-18)23(30)11-19-15(3)25-16(4)26-24(19)31/h5-7,14,17-18,21H,8-13H2,1-4H3,(H,25,26,31)/t17-,18+,21+/m1/s1.
What are the key properties of (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.55 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).