(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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

C38H48ClN3O6 — CID 23782584

IUPAC(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(C)O3)c1ccc(OCC)cc1
InChIInChI=1S/C38H48ClN3O6/c1-6-22-40(27-16-18-28(19-17-27)47-8-3)34(44)30-31-35(45)42(24-11-9-10-12-25-43)33(38(31)21-20-37(30,5)48-38)36(46)41(23-7-2)32-26(4)14-13-15-29(32)39/h6-7,13-19,30-31,33,43H,1-2,8-12,20-25H2,3-5H3/t30-,31+,33?,37+,38?/m1/s1
InChIKeyGSTBHNSUEHWTTG-BJNIUZSISA-N
MW678.27 g/mol
LogP6.10
Rot. Bonds16

About (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 (PubChem CID 23782584) has the molecular formula C38H48ClN3O6 and a molecular weight of 678.27 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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
PubChem CID23782584
Molecular FormulaC38H48ClN3O6
Molecular Weight678.27 g/mol
Exact Mass677.32
IUPAC Name(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(C)O3)c1ccc(OCC)cc1
InChIInChI=1S/C38H48ClN3O6/c1-6-22-40(27-16-18-28(19-17-27)47-8-3)34(44)30-31-35(45)42(24-11-9-10-12-25-43)33(38(31)21-20-37(30,5)48-38)36(46)41(23-7-2)32-26(4)14-13-15-29(32)39/h6-7,13-19,30-31,33,43H,1-2,8-12,20-25H2,3-5H3/t30-,31+,33?,37+,38?/m1/s1
InChIKeyGSTBHNSUEHWTTG-BJNIUZSISA-N
XLogP6.10
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.27
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 23952659
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842129
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23980054
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753452
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-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 23782610
(5R,6R,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-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 23980431
(5R,6R,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-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 23753869
prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752154
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-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 23896690
ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780744
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840211
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894468

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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?
The IUPAC name of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 23782584) is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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.
What is the SMILES notation for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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?
The canonical SMILES for (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 is C=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(C)O3)c1ccc(OCC)cc1.
What is the InChIKey of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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?
The InChIKey is GSTBHNSUEHWTTG-BJNIUZSISA-N. The full InChI is InChI=1S/C38H48ClN3O6/c1-6-22-40(27-16-18-28(19-17-27)47-8-3)34(44)30-31-35(45)42(24-11-9-10-12-25-43)33(38(31)21-20-37(30,5)48-38)36(46)41(23-7-2)32-26(4)14-13-15-29(32)39/h6-7,13-19,30-31,33,43H,1-2,8-12,20-25H2,3-5H3/t30-,31+,33?,37+,38?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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?
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 has a molecular weight of 678.27 g/mol, XLogP of 6.10, 16 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-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-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 is sourced from PubChem (CID 23782584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).