5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

C20H29N3O2 — CID 164690735

IUPAC5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C20H29N3O2/c1-2-5-17-15-10-16(18-6-3-4-9-23(17)18)13-22(12-15)20(25)14-7-8-19(24)21-11-14/h7-8,11,15-18H,2-6,9-10,12-13H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1
InChIKeyCQFFAHZMVGSGHN-MHORFTMASA-N
MW343.47 g/mol
LogP2.49
Rot. Bonds3

About 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 164690735) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID164690735
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C20H29N3O2/c1-2-5-17-15-10-16(18-6-3-4-9-23(17)18)13-22(12-15)20(25)14-7-8-19(24)21-11-14/h7-8,11,15-18H,2-6,9-10,12-13H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1
InChIKeyCQFFAHZMVGSGHN-MHORFTMASA-N
XLogP2.49
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

N-{[(1r,9ar)-octahydro-1h-quinolizin-1-yl]methyl}-4-oxo-4-{(1r,5s)-8-oxo-5,6-dihydro-1h-1,5-methanopyrido[1,2-a][1,5]diazocin-3-yl}butanamide
CID 139593090
(1S,9S)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1803768
Anagyrine hyrdobromide
CID 5351588
(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 6576640
(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7686417
(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7686504
(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
(1S,9S,17S)-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
CID 11876431
N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)-4-oxo-4-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)butanamide
CID 42648885
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butanamide
CID 45370592
(1R,9R)-11-[(E)-4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobut-2-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50904085
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 51816012

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 164690735) is 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3)C2)[C@@H]2CCCCN21.
What is the InChIKey of 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is CQFFAHZMVGSGHN-MHORFTMASA-N. The full InChI is InChI=1S/C20H29N3O2/c1-2-5-17-15-10-16(18-6-3-4-9-23(17)18)13-22(12-15)20(25)14-7-8-19(24)21-11-14/h7-8,11,15-18H,2-6,9-10,12-13H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1.
What are the key properties of 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one has a molecular weight of 343.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 164690735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).