(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide

C20H28N2O4 — CID 118768897

IUPAC(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESO=C(NCCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C20H28N2O4/c23-19(21-9-6-15-4-2-1-3-5-15)22-12-16-13-26-11-8-20(16,24)17-14-25-10-7-18(17)22/h1-5,16-18,24H,6-14H2,(H,21,23)/t16-,17+,18-,20-/m0/s1
InChIKeyLDQSEAMSLZBZJU-DMUMMCEESA-N
MW360.45 g/mol
LogP1.43
Rot. Bonds3

About (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide

(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (PubChem CID 118768897) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
PubChem CID118768897
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESO=C(NCCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C20H28N2O4/c23-19(21-9-6-15-4-2-1-3-5-15)22-12-16-13-26-11-8-20(16,24)17-14-25-10-7-18(17)22/h1-5,16-18,24H,6-14H2,(H,21,23)/t16-,17+,18-,20-/m0/s1
InChIKeyLDQSEAMSLZBZJU-DMUMMCEESA-N
XLogP1.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118785001
(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118782805
(2,6-dimethoxyphenyl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118783227
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118776999
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 118767641
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 118763939
(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118769125
[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 118792952
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 119071166
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
4-(2-phenylethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292784
2-benzyl-4-cyclopropyl-N-(2-phenylethyl)piperazine-1-carboxamide
CID 71801351

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The IUPAC name of (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (CID 118768897) is (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.
What is the SMILES notation for (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The canonical SMILES for (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is O=C(NCCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The InChIKey is LDQSEAMSLZBZJU-DMUMMCEESA-N. The full InChI is InChI=1S/C20H28N2O4/c23-19(21-9-6-15-4-2-1-3-5-15)22-12-16-13-26-11-8-20(16,24)17-14-25-10-7-18(17)22/h1-5,16-18,24H,6-14H2,(H,21,23)/t16-,17+,18-,20-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is sourced from PubChem (CID 118768897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).