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

C24H35N3O2 — CID 163305030

IUPAC3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-20(9-6-11-25-23)24(29)26-15-18-14-19(16-26)22(13-17-7-2-1-3-8-17)27-12-5-4-10-21(18)27/h6,9,11,17-19,21-22H,1-5,7-8,10,12-16H2,(H,25,28)/t18-,19+,21+,22+/m1/s1
InChIKeyBJLBVUQABHKVEV-WAGURGNTSA-N
MW397.56 g/mol
LogP3.66
Rot. Bonds3

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

3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 163305030) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-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]-1H-pyridin-2-one
PubChem CID163305030
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-20(9-6-11-25-23)24(29)26-15-18-14-19(16-26)22(13-17-7-2-1-3-8-17)27-12-5-4-10-21(18)27/h6,9,11,17-19,21-22H,1-5,7-8,10,12-16H2,(H,25,28)/t18-,19+,21+,22+/m1/s1
InChIKeyBJLBVUQABHKVEV-WAGURGNTSA-N
XLogP3.66
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.66
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]-1H-pyridin-2-one with MolForge

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Related Compounds

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)-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-(2-hydroxyisonicotinoyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164687911
5-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-pyridinol
CID 164690735
(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-[(6-hydroxy-3-pyridinyl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164692676
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-[(6-oxo-1,6-dihydro-3-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164693209
(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

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]-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]-1H-pyridin-2-one (CID 163305030) is 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-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]-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]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21.
What is the InChIKey of 3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is BJLBVUQABHKVEV-WAGURGNTSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23-20(9-6-11-25-23)24(29)26-15-18-14-19(16-26)22(13-17-7-2-1-3-8-17)27-12-5-4-10-21(18)27/h6,9,11,17-19,21-22H,1-5,7-8,10,12-16H2,(H,25,28)/t18-,19+,21+,22+/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]-1H-pyridin-2-one?
3-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one has a molecular weight of 397.56 g/mol, XLogP of 3.66, 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]-1H-pyridin-2-one is sourced from PubChem (CID 163305030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).