(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H38N4O6 — CID 23924877

IUPAC(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@]12CCC3(O1)C(C(=O)NCCN1CCOCC1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C31H38N4O6/c1-30-12-13-31(41-30)25(24(30)27(37)33-22-10-6-3-7-11-22)29(39)35(23(20-36)21-8-4-2-5-9-21)26(31)28(38)32-14-15-34-16-18-40-19-17-34/h2-11,23-26,36H,12-20H2,1H3,(H,32,38)(H,33,37)/t23-,24+,25+,26?,30-,31?/m1/s1
InChIKeyVOVITITZWAOANP-ZUKVNJIWSA-N
MW562.67 g/mol
LogP1.57
Rot. Bonds9

About (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924877) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924877
Molecular FormulaC31H38N4O6
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Name(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@]12CCC3(O1)C(C(=O)NCCN1CCOCC1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C31H38N4O6/c1-30-12-13-31(41-30)25(24(30)27(37)33-22-10-6-3-7-11-22)29(39)35(23(20-36)21-8-4-2-5-9-21)26(31)28(38)32-14-15-34-16-18-40-19-17-34/h2-11,23-26,36H,12-20H2,1H3,(H,32,38)(H,33,37)/t23-,24+,25+,26?,30-,31?/m1/s1
InChIKeyVOVITITZWAOANP-ZUKVNJIWSA-N
XLogP1.57
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811679
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980743
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898261
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897629
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753399
(5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782374
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780683
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783425
(5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924172
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813706
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868261

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924877) is (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@]12CCC3(O1)C(C(=O)NCCN1CCOCC1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VOVITITZWAOANP-ZUKVNJIWSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-30-12-13-31(41-30)25(24(30)27(37)33-22-10-6-3-7-11-22)29(39)35(23(20-36)21-8-4-2-5-9-21)26(31)28(38)32-14-15-34-16-18-40-19-17-34/h2-11,23-26,36H,12-20H2,1H3,(H,32,38)(H,33,37)/t23-,24+,25+,26?,30-,31?/m1/s1.
What are the key properties of (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 562.67 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).