(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C38H56N4O7 — CID 23811552

IUPAC(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(CC)CCC12O3
InChIInChI=1S/C38H56N4O7/c1-5-19-40(23-22-39-24-27-47-28-25-39)36(46)33-38-18-17-37(7-3,49-38)31(32(38)35(45)42(33)21-11-9-10-12-26-43)34(44)41(20-6-2)29-13-15-30(16-14-29)48-8-4/h5-6,13-16,31-33,43H,1-2,7-12,17-28H2,3-4H3/t31-,32+,33?,37+,38?/m1/s1
InChIKeyNYKCPQQCOUNCFF-VFCSSWKASA-N
MW680.89 g/mol
LogP3.66
Rot. Bonds19

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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 23811552) has the molecular formula C38H56N4O7 and a molecular weight of 680.89 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23811552
Molecular FormulaC38H56N4O7
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Name(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(CC)CCC12O3
InChIInChI=1S/C38H56N4O7/c1-5-19-40(23-22-39-24-27-47-28-25-39)36(46)33-38-18-17-37(7-3,49-38)31(32(38)35(45)42(33)21-11-9-10-12-26-43)34(44)41(20-6-2)29-13-15-30(16-14-29)48-8-4/h5-6,13-16,31-33,43H,1-2,7-12,17-28H2,3-4H3/t31-,32+,33?,37+,38?/m1/s1
InChIKeyNYKCPQQCOUNCFF-VFCSSWKASA-N
XLogP3.66
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896319
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868499
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896731
(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-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 23840187
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840709
pent-4-enyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895046
(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981885
(5R,6S,7S)-2-N-butyl-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 23896364
(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
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(4-hydroxybutyl)-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 23924426
prop-2-enyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951072
(5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 23840785

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811552) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(CC)CCC12O3.
What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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 NYKCPQQCOUNCFF-VFCSSWKASA-N. The full InChI is InChI=1S/C38H56N4O7/c1-5-19-40(23-22-39-24-27-47-28-25-39)36(46)33-38-18-17-37(7-3,49-38)31(32(38)35(45)42(33)21-11-9-10-12-26-43)34(44)41(20-6-2)29-13-15-30(16-14-29)48-8-4/h5-6,13-16,31-33,43H,1-2,7-12,17-28H2,3-4H3/t31-,32+,33?,37+,38?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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 680.89 g/mol, XLogP of 3.66, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-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 23811552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).