(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H44ClN3O6 — CID 23980410

IUPAC(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3)c1ccc(OCC)cc1
InChIInChI=1S/C36H44ClN3O6/c1-6-21-38(25-15-17-26(18-16-25)45-10-5)32(42)29-30-33(43)40(24(8-3)23-41)31(36(30)20-19-35(29,9-4)46-36)34(44)39(22-7-2)28-14-12-11-13-27(28)37/h6-7,11-18,24,29-31,41H,1-2,8-10,19-23H2,3-5H3/t24-,29+,30-,31?,35-,36?/m0/s1
InChIKeyJJROEFDTFQBZKT-WCZZOWMESA-N
MW650.22 g/mol
LogP5.40
Rot. Bonds14

About (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980410) has the molecular formula C36H44ClN3O6 and a molecular weight of 650.22 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980410
Molecular FormulaC36H44ClN3O6
Molecular Weight650.22 g/mol
Exact Mass649.29
IUPAC Name(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3)c1ccc(OCC)cc1
InChIInChI=1S/C36H44ClN3O6/c1-6-21-38(25-15-17-26(18-16-25)45-10-5)32(42)29-30-33(43)40(24(8-3)23-41)31(36(30)20-19-35(29,9-4)46-36)34(44)39(22-7-2)28-14-12-11-13-27(28)37/h6-7,11-18,24,29-31,41H,1-2,8-10,19-23H2,3-5H3/t24-,29+,30-,31?,35-,36?/m0/s1
InChIKeyJJROEFDTFQBZKT-WCZZOWMESA-N
XLogP5.40
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753753
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952106
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780714
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783110
(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840523
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811377
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868725
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868812
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924315
prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895087
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840791
(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783102

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980410) is (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3)c1ccc(OCC)cc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JJROEFDTFQBZKT-WCZZOWMESA-N. The full InChI is InChI=1S/C36H44ClN3O6/c1-6-21-38(25-15-17-26(18-16-25)45-10-5)32(42)29-30-33(43)40(24(8-3)23-41)31(36(30)20-19-35(29,9-4)46-36)34(44)39(22-7-2)28-14-12-11-13-27(28)37/h6-7,11-18,24,29-31,41H,1-2,8-10,19-23H2,3-5H3/t24-,29+,30-,31?,35-,36?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 650.22 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).