6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

C22H33N3O2 — CID 164690093

IUPAC6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H33N3O2/c1-15(2)9-10-20-17-12-16(19-7-3-4-11-25(19)20)13-24(14-17)22(27)18-6-5-8-21(26)23-18/h5-6,8,15-17,19-20H,3-4,7,9-14H2,1-2H3,(H,23,26)/t16-,17+,19+,20+/m1/s1
InChIKeyQQJPWEGPYJJBTF-UMGGQSCQSA-N
MW371.52 g/mol
LogP3.13
Rot. Bonds4

About 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 164690093) has the molecular formula C22H33N3O2 and a molecular weight of 371.52 g/mol. Its IUPAC name is 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID164690093
Molecular FormulaC22H33N3O2
Molecular Weight371.52 g/mol
Exact Mass371.26
IUPAC Name6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C22H33N3O2/c1-15(2)9-10-20-17-12-16(19-7-3-4-11-25(19)20)13-24(14-17)22(27)18-6-5-8-21(26)23-18/h5-6,8,15-17,19-20H,3-4,7,9-14H2,1-2H3,(H,23,26)/t16-,17+,19+,20+/m1/s1
InChIKeyQQJPWEGPYJJBTF-UMGGQSCQSA-N
XLogP3.13
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 71714262
CID 71714262
(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 6576640
N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide
CID 7155683
2-(dimethylamino)-N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 7155685
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
2-(dimethylamino)-N-[11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
CID 74579348
N-[11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(dimethylamino)acetamide
CID 78454248
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)-1H-pyridin-2-one
CID 107262049
6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1H-pyridin-2-one
CID 108109536
6-[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-1H-pyridin-2-one
CID 110141709
6-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridine-1-carbonyl]-1H-pyridin-2-one
CID 110141717
5-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-ylcarbonyl]-6-ethyl-2(1H)-pyridinone
CID 154565211

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 164690093) is 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCCN21.
What is the InChIKey of 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is QQJPWEGPYJJBTF-UMGGQSCQSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-15(2)9-10-20-17-12-16(19-7-3-4-11-25(19)20)13-24(14-17)22(27)18-6-5-8-21(26)23-18/h5-6,8,15-17,19-20H,3-4,7,9-14H2,1-2H3,(H,23,26)/t16-,17+,19+,20+/m1/s1.
What are the key properties of 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one has a molecular weight of 371.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 164690093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).