(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H47N3O6 — CID 23755445

IUPAC(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1
InChIInChI=1S/C31H47N3O6/c1-9-39-21-13-11-20(12-14-21)32-25(36)22-23-27(38)34(15-10-16-35)24(31(23)17-19(2)30(22,8)40-31)26(37)33-29(6,7)18-28(3,4)5/h11-14,19,22-24,35H,9-10,15-18H2,1-8H3,(H,32,36)(H,33,37)/t19?,22-,23-,24?,30+,31?/m0/s1
InChIKeyQBSCHUKGGMNNGD-HLQKHZIPSA-N
MW557.73 g/mol
LogP3.75
Rot. Bonds10

About (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755445) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23755445
Molecular FormulaC31H47N3O6
Molecular Weight557.73 g/mol
Exact Mass557.35
IUPAC Name(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1
InChIInChI=1S/C31H47N3O6/c1-9-39-21-13-11-20(12-14-21)32-25(36)22-23-27(38)34(15-10-16-35)24(31(23)17-19(2)30(22,8)40-31)26(37)33-29(6,7)18-28(3,4)5/h11-14,19,22-24,35H,9-10,15-18H2,1-8H3,(H,32,36)(H,33,37)/t19?,22-,23-,24?,30+,31?/m0/s1
InChIKeyQBSCHUKGGMNNGD-HLQKHZIPSA-N
XLogP3.75
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755445) is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C34CC(C)[C@@]2(C)O4)cc1.
What is the InChIKey of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is QBSCHUKGGMNNGD-HLQKHZIPSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-9-39-21-13-11-20(12-14-21)32-25(36)22-23-27(38)34(15-10-16-35)24(31(23)17-19(2)30(22,8)40-31)26(37)33-29(6,7)18-28(3,4)5/h11-14,19,22-24,35H,9-10,15-18H2,1-8H3,(H,32,36)(H,33,37)/t19?,22-,23-,24?,30+,31?/m0/s1.
What are the key properties of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 557.73 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).