4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

C24H35N3O2 — CID 163315831

IUPAC4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-14-18(9-10-25-23)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
InChIKeyCYJRTBUKQISSRO-MLNNCEHLSA-N
MW397.56 g/mol
LogP3.66
Rot. Bonds3

About 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one

4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (PubChem CID 163315831) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
PubChem CID163315831
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21
InChIInChI=1S/C24H35N3O2/c28-23-14-18(9-10-25-23)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
InChIKeyCYJRTBUKQISSRO-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 4-[(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

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Anagyrine hyrdobromide
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(1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
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(1S,9S,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 11859174
N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)-5-oxo-5-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)pentanamide
CID 42648749
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
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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 51816014
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanamide
CID 74836624
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 93969424
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
CID 98450483

Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one (CID 163315831) is 4-[(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 4-[(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 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one is O=C(c1cc[nH]c(=O)c1)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1CCCC[C@@H]21.
What is the InChIKey of 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
The InChIKey is CYJRTBUKQISSRO-MLNNCEHLSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-23-14-18(9-10-25-23)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 4-[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one?
4-[(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 4-[(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 163315831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).