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

C31H33N3O5 — CID 23840551

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

(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840551) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840551
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C31H33N3O5/c1-30-14-15-31(39-30)25(24(30)27(36)32-2)29(38)34(23(18-35)16-19-8-4-3-5-9-19)26(31)28(37)33-22-13-12-20-10-6-7-11-21(20)17-22/h3-13,17,23-26,35H,14-16,18H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,25+,26?,30-,31?/m1/s1
• InChIKey: NQLJBMMFXQMZSM-ZUKVNJIWSA-N
• XLogP: 2.89
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840551) is (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is NQLJBMMFXQMZSM-ZUKVNJIWSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-30-14-15-31(39-30)25(24(30)27(36)32-2)29(38)34(23(18-35)16-19-8-4-3-5-9-19)26(31)28(37)33-22-13-12-20-10-6-7-11-21(20)17-22/h3-13,17,23-26,35H,14-16,18H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+,25+,26?,30-,31?/m1/s1.

What are the key properties of (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-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 23840551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).