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

C24H35N3O2 — CID 163319421

IUPAC5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-10-9-18(14-25-23)24(29)26-15-19-13-20(16-26)22(12-17-6-2-1-3-7-17)27-11-5-4-8-21(19)27/h9-10,14,17,19-22H,1-8,11-13,15-16H2,(H,25,28)/t19-,20+,21+,22+/m1/s1
InChIKeyJCOYQJQIBCVMLU-MLNNCEHLSA-N
MW397.56 g/mol
LogP3.66
Rot. Bonds3

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

5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 163319421) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID163319421
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-10-9-18(14-25-23)24(29)26-15-19-13-20(16-26)22(12-17-6-2-1-3-7-17)27-11-5-4-8-21(19)27/h9-10,14,17,19-22H,1-8,11-13,15-16H2,(H,25,28)/t19-,20+,21+,22+/m1/s1
InChIKeyJCOYQJQIBCVMLU-MLNNCEHLSA-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 5-[(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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Frequently Asked Questions

What is the IUPAC name of 5-[(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 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 163319421) is 5-[(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 5-[(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 5-[(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(=O)[nH]c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21.
What is the InChIKey of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is JCOYQJQIBCVMLU-MLNNCEHLSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23-10-9-18(14-25-23)24(29)26-15-19-13-20(16-26)22(12-17-6-2-1-3-7-17)27-11-5-4-8-21(19)27/h9-10,14,17,19-22H,1-8,11-13,15-16H2,(H,25,28)/t19-,20+,21+,22+/m1/s1.
What are the key properties of 5-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
5-[(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 5-[(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 163319421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).