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

C21H31N3O2 — CID 166612518

IUPAC6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc(C)[nH]c4=O)C3)CN12
InChIInChI=1S/C21H31N3O2/c1-3-5-17-6-4-7-19-16-10-15(12-24(17)19)11-23(13-16)21(26)18-9-8-14(2)22-20(18)25/h8-9,15-17,19H,3-7,10-13H2,1-2H3,(H,22,25)/t15-,16+,17-,19-/m0/s1
InChIKeyHUPBHHGHOUUEDZ-ZMMAXQRCSA-N
MW357.50 g/mol
LogP2.80
Rot. Bonds3

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

6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 166612518) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID166612518
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc(C)[nH]c4=O)C3)CN12
InChIInChI=1S/C21H31N3O2/c1-3-5-17-6-4-7-19-16-10-15(12-24(17)19)11-23(13-16)21(26)18-9-8-14(2)22-20(18)25/h8-9,15-17,19H,3-7,10-13H2,1-2H3,(H,22,25)/t15-,16+,17-,19-/m0/s1
InChIKeyHUPBHHGHOUUEDZ-ZMMAXQRCSA-N
XLogP2.80
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

6-methyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1H-pyridin-2-one
CID 86768780
(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 6576640
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-6-methyl-1H-pyridin-2-one
CID 86768784
6-methyl-3-(6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1H-pyridin-2-one
CID 86768797
3-[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976650
3-[(4S,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976652
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976756
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976757
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976758
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976759
3-[(4aR,6S,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95977008

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 166612518) is 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4ccc(C)[nH]c4=O)C3)CN12.
What is the InChIKey of 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is HUPBHHGHOUUEDZ-ZMMAXQRCSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-5-17-6-4-7-19-16-10-15(12-24(17)19)11-23(13-16)21(26)18-9-8-14(2)22-20(18)25/h8-9,15-17,19H,3-7,10-13H2,1-2H3,(H,22,25)/t15-,16+,17-,19-/m0/s1.
What are the key properties of 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 166612518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).