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

C20H28N2O5 — CID 118782805

IUPAC(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cc1
InChIInChI=1S/C20H28N2O5/c1-2-27-16-5-3-15(4-6-16)21-19(23)22-11-14-12-26-10-8-20(14,24)17-13-25-9-7-18(17)22/h3-6,14,17-18,24H,2,7-13H2,1H3,(H,21,23)/t14-,17+,18-,20-/m0/s1
InChIKeyMUYJQWKZAGHGAN-MKNHVETJSA-N
MW376.45 g/mol
LogP2.11
Rot. Bonds3

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

(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (PubChem CID 118782805) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
PubChem CID118782805
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESCCOc1ccc(NC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cc1
InChIInChI=1S/C20H28N2O5/c1-2-27-16-5-3-15(4-6-16)21-19(23)22-11-14-12-26-10-8-20(14,24)17-13-25-9-7-18(17)22/h3-6,14,17-18,24H,2,7-13H2,1H3,(H,21,23)/t14-,17+,18-,20-/m0/s1
InChIKeyMUYJQWKZAGHGAN-MKNHVETJSA-N
XLogP2.11
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-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
(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000
1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908
1-[(4-ethoxyphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781463
2-amino-N-[4-(4-ethoxyphenoxy)phenyl]-2-(oxan-4-yl)acetamide
CID 120783556
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
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540
1-[(4-ethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182203
(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The IUPAC name of (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (CID 118782805) is (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.
What is the SMILES notation for (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The canonical SMILES for (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is CCOc1ccc(NC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)cc1.
What is the InChIKey of (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The InChIKey is MUYJQWKZAGHGAN-MKNHVETJSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-2-27-16-5-3-15(4-6-16)21-19(23)22-11-14-12-26-10-8-20(14,24)17-13-25-9-7-18(17)22/h3-6,14,17-18,24H,2,7-13H2,1H3,(H,21,23)/t14-,17+,18-,20-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide has a molecular weight of 376.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is sourced from PubChem (CID 118782805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).