(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H28N4O3 — CID 164689051

IUPAC(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc(C)[nH]c3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H28N4O3/c1-3-5-16-13-8-14(17-6-4-7-18(25)24(16)17)11-23(10-13)20(27)15-9-21-12(2)22-19(15)26/h9,13-14,16-17H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,14+,16-,17-/m0/s1
InChIKeyOYJACRWSPXDARS-FSDCSDTHSA-N
MW372.47 g/mol
LogP1.72
Rot. Bonds3

About (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164689051) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164689051
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc(C)[nH]c3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C20H28N4O3/c1-3-5-16-13-8-14(17-6-4-7-18(25)24(16)17)11-23(10-13)20(27)15-9-21-12(2)22-19(15)26/h9,13-14,16-17H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,14+,16-,17-/m0/s1
InChIKeyOYJACRWSPXDARS-FSDCSDTHSA-N
XLogP1.72
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(4aS*,8aR*)-6-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56885417
(4aS*,8aR*)-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56906413
(4aS*,8aR*)-1-butyl-6-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56897289
(4aS*,8aR*)-1-isobutyl-6-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56903942
(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154820853
1-butyl-6-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 156603530
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 163318296
(1S,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
CID 163335162
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164690179
(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696666
(1R,2S,8S,9S)-11-(2-amino-6-hydroxy-4-pyrimidinyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164700017
2-methyl-5-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 166620242

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164689051) is (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc(C)[nH]c3=O)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is OYJACRWSPXDARS-FSDCSDTHSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-5-16-13-8-14(17-6-4-7-18(25)24(16)17)11-23(10-13)20(27)15-9-21-12(2)22-19(15)26/h9,13-14,16-17H,3-8,10-11H2,1-2H3,(H,21,22,26)/t13-,14+,16-,17-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 372.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).