(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H33N3O5 — CID 23842133

IUPAC(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C31H33N3O5/c1-18-16-31-25(24(27(36)32-3)30(18,2)39-31)29(38)34(23(17-35)20-10-5-4-6-11-20)26(31)28(37)33-22-14-13-19-9-7-8-12-21(19)15-22/h4-15,18,23-26,35H,16-17H2,1-3H3,(H,32,36)(H,33,37)/t18?,23-,24-,25+,26?,30+,31?/m1/s1
InChIKeyVFVMNSWXZVXWRQ-HKHUIJEBSA-N
MW527.62 g/mol
LogP3.27
Rot. Bonds6

About (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842133) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23842133
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C31H33N3O5/c1-18-16-31-25(24(27(36)32-3)30(18,2)39-31)29(38)34(23(17-35)20-10-5-4-6-11-20)26(31)28(37)33-22-14-13-19-9-7-8-12-21(19)15-22/h4-15,18,23-26,35H,16-17H2,1-3H3,(H,32,36)(H,33,37)/t18?,23-,24-,25+,26?,30+,31?/m1/s1
InChIKeyVFVMNSWXZVXWRQ-HKHUIJEBSA-N
XLogP3.27
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842133) is (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VFVMNSWXZVXWRQ-HKHUIJEBSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-18-16-31-25(24(27(36)32-3)30(18,2)39-31)29(38)34(23(17-35)20-10-5-4-6-11-20)26(31)28(37)33-22-14-13-19-9-7-8-12-21(19)15-22/h4-15,18,23-26,35H,16-17H2,1-3H3,(H,32,36)(H,33,37)/t18?,23-,24-,25+,26?,30+,31?/m1/s1.
What are the key properties of (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7,8-trimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23842133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).