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

C25H37N3O2 — CID 164700085

IUPAC3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c1=O
InChIInChI=1S/C25H37N3O2/c1-26-12-7-10-21(24(26)29)25(30)27-16-19-15-20(17-27)23(14-18-8-3-2-4-9-18)28-13-6-5-11-22(19)28/h7,10,12,18-20,22-23H,2-6,8-9,11,13-17H2,1H3/t19-,20+,22+,23+/m1/s1
InChIKeyWMYXPNTWCXAEFW-VAPSRWTKSA-N
MW411.59 g/mol
LogP3.67
Rot. Bonds3

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

3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one (PubChem CID 164700085) 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]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one
PubChem CID164700085
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]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c1=O
InChIInChI=1S/C25H37N3O2/c1-26-12-7-10-21(24(26)29)25(30)27-16-19-15-20(17-27)23(14-18-8-3-2-4-9-18)28-13-6-5-11-22(19)28/h7,10,12,18-20,22-23H,2-6,8-9,11,13-17H2,1H3/t19-,20+,22+,23+/m1/s1
InChIKeyWMYXPNTWCXAEFW-VAPSRWTKSA-N
XLogP3.67
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

3-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-pyridinol
CID 163305030
1-methyl-4-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2(1H)-pyridinone
CID 163307975
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 163308315
(1R,2S,8S,9S)-11-[(2-hydroxy-3-pyridinyl)carbonyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 163310388
3-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-6-methyl-2-pyridinol
CID 163314697
4-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-pyridinol
CID 163315831
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-pyridinol
CID 163319421
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164691875
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(2-oxo-1,2-dihydro-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164694835
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-1-methyl-2(1H)-pyridinone
CID 164695976
1-ethyl-6-methyl-3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2(1H)-pyridinone formate
CID 165424834
1-ethyl-6-methyl-3-[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyridin-2-one;formic acid
CID 166599920

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]-1-methylpyridin-2-one?
The IUPAC name of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one (CID 164700085) is 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-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]-1-methylpyridin-2-one?
The canonical SMILES for 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one is Cn1cccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2CCCC[C@@H]32)c1=O.
What is the InChIKey of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one?
The InChIKey is WMYXPNTWCXAEFW-VAPSRWTKSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-26-12-7-10-21(24(26)29)25(30)27-16-19-15-20(17-27)23(14-18-8-3-2-4-9-18)28-13-6-5-11-22(19)28/h7,10,12,18-20,22-23H,2-6,8-9,11,13-17H2,1H3/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]-1-methylpyridin-2-one?
3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1-methylpyridin-2-one has a molecular weight of 411.59 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1-methylpyridin-2-one is sourced from PubChem (CID 164700085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).