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

C16H22N4O2 — CID 171153218

IUPAC(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccnc(N2CC3CC(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-/m0/s1
InChIKeyFMDKOPLBTXLEOK-BPCQOVAHSA-N
MW302.38 g/mol
LogP1.32
Rot. Bonds2

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

(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171153218) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171153218
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1ccnc(N2CC3CC(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-/m0/s1
InChIKeyFMDKOPLBTXLEOK-BPCQOVAHSA-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

1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
CID 95557149
(1R,2S,9S)-11-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841947
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 146078034
(4aR,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56914864
2,6-dimethoxy-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyridine-3-carboxamide
CID 110195522
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56880052
(1R,2R,9R)-11-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195428
(2S)-11-(1-phenyltetrazol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153223
(1R,2R,9R)-11-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195206
4-methoxy-2-[(3R)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
CID 124575255

Frequently Asked Questions

What is the IUPAC name of (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171153218) is (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1ccnc(N2CC3CC(C2)[C@@H]2CCCC(=O)N2C3)n1.
What is the InChIKey of (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FMDKOPLBTXLEOK-BPCQOVAHSA-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-/m0/s1.
What are the key properties of (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2S)-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 (2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171153218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).