(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C16H22N4O2 — CID 56867419

IUPAC(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccnc(N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C16H22N4O2/c1-22-14-5-6-17-16(18-14)19-8-11-7-12(10-19)13-3-2-4-15(21)20(13)9-11/h5-6,11-13H,2-4,7-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyFMDKOPLBTXLEOK-UPJWGTAASA-N
MW302.38 g/mol
LogP1.32
Rot. Bonds2

About (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56867419) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56867419
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccnc(N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)n1
InChIInChI=1S/C16H22N4O2/c1-22-14-5-6-17-16(18-14)19-8-11-7-12(10-19)13-3-2-4-15(21)20(13)9-11/h5-6,11-13H,2-4,7-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyFMDKOPLBTXLEOK-UPJWGTAASA-N
XLogP1.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS*,8aR*)-6-(2-amino-6-methoxypyrimidin-4-yl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56885277
1-[6-(4-Methoxypyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-5,5-dimethylhexan-1-one
CID 137929783
(4aR,8aS)-1-(3-hydroxypropyl)-6-(6-methoxypyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632028
N-{[(1R,2S,8R,9S)-11-(5-fluoro-4-methoxy-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}acetamide
CID 168471773
N-{[(1R,2S,8R,9S)-11-(5-fluoro-4-methoxy-2-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}acetamide
CID 168471821
1-(4,4-Difluoropiperidin-1-yl)-2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]ethan-1-one
CID 171993026
Cyclopropyl-[2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]azepan-1-yl]methanone
CID 53606052
8-(6-Methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131638852
1-Ethyl-8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one
CID 131644207
(1R,2S,9S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841798
Cyclohexyl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 17793328
Cyclohexyl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 17793329

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56867419) is (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1ccnc(N2C[C@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2C3)n1.
What is the InChIKey of (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FMDKOPLBTXLEOK-UPJWGTAASA-N. The full InChI is InChI=1S/C16H22N4O2/c1-22-14-5-6-17-16(18-14)19-8-11-7-12(10-19)13-3-2-4-15(21)20(13)9-11/h5-6,11-13H,2-4,7-10H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 302.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56867419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).