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

C25H37N3O2 — CID 163314697

IUPAC3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C25H37N3O2/c1-17-10-11-21(24(29)26-17)25(30)27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-12-6-5-9-22(19)28/h10-11,18-20,22-23H,2-9,12-16H2,1H3,(H,26,29)/t19-,20+,22+,23+/m1/s1
InChIKeySALXPCJGYOIWRS-VAPSRWTKSA-N
MW411.59 g/mol
LogP3.97
Rot. Bonds3

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

3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 163314697) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID163314697
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C25H37N3O2/c1-17-10-11-21(24(29)26-17)25(30)27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-12-6-5-9-22(19)28/h10-11,18-20,22-23H,2-9,12-16H2,1H3,(H,26,29)/t19-,20+,22+,23+/m1/s1
InChIKeySALXPCJGYOIWRS-VAPSRWTKSA-N
XLogP3.97
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-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
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
3-[(4aR,6S,8aR)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95977010
3-[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 100573682

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one (CID 163314697) is 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is SALXPCJGYOIWRS-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-17-10-11-21(24(29)26-17)25(30)27-15-19-14-20(16-27)23(13-18-7-3-2-4-8-18)28-12-6-5-9-22(19)28/h10-11,18-20,22-23H,2-9,12-16H2,1H3,(H,26,29)/t19-,20+,22+,23+/m1/s1.
What are the key properties of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 411.59 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 163314697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).