(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide

C24H30N2O3 — CID 11893024

IUPAC(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H30N2O3/c27-22(25-18-9-5-2-6-10-18)19(13-15-7-3-1-4-8-15)26-23(28)20-16-11-12-17(14-16)21(20)24(26)29/h1,3-4,7-8,16-21H,2,5-6,9-14H2,(H,25,27)/t16-,17+,19-,20-,21+/m0/s1
InChIKeyOMCWOCIAYPXGFW-YZUZWNONSA-N
MW394.52 g/mol
LogP3.08
Rot. Bonds5

About (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (PubChem CID 11893024) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
PubChem CID11893024
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H30N2O3/c27-22(25-18-9-5-2-6-10-18)19(13-15-7-3-1-4-8-15)26-23(28)20-16-11-12-17(14-16)21(20)24(26)29/h1,3-4,7-8,16-21H,2,5-6,9-14H2,(H,25,27)/t16-,17+,19-,20-,21+/m0/s1
InChIKeyOMCWOCIAYPXGFW-YZUZWNONSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124536693
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 2974000
(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 98214360
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
(2S)-N-(2,5-dimethylphenyl)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98214363
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488
propan-2-yl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 2981019

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide (CID 11893024) is (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
The InChIKey is OMCWOCIAYPXGFW-YZUZWNONSA-N. The full InChI is InChI=1S/C24H30N2O3/c27-22(25-18-9-5-2-6-10-18)19(13-15-7-3-1-4-8-15)26-23(28)20-16-11-12-17(14-16)21(20)24(26)29/h1,3-4,7-8,16-21H,2,5-6,9-14H2,(H,25,27)/t16-,17+,19-,20-,21+/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide has a molecular weight of 394.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 11893024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).