(5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H35N3O5 — CID 23982060

About (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982060) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23982060
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N(CCCO)C3C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H35N3O5/c1-20-18-32-26(25(31(20,2)40-32)28(37)33-19-21-9-4-3-5-10-21)30(39)35(15-8-16-36)27(32)29(38)34-24-14-13-22-11-6-7-12-23(22)17-24/h3-7,9-14,17,20,25-27,36H,8,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38)/t20?,25-,26+,27?,31+,32?/m1/s1
• InChIKey: USOBRTIOGKGFMI-LCIPXSKPSA-N
• XLogP: 3.49
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982060) is (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1CC23O[C@]1(C)[C@@H](C(=O)NCc1ccccc1)[C@H]2C(=O)N(CCCO)C3C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is USOBRTIOGKGFMI-LCIPXSKPSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-20-18-32-26(25(31(20,2)40-32)28(37)33-19-21-9-4-3-5-10-21)30(39)35(15-8-16-36)27(32)29(38)34-24-14-13-22-11-6-7-12-23(22)17-24/h3-7,9-14,17,20,25-27,36H,8,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38)/t20?,25-,26+,27?,31+,32?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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 541.65 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-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 23982060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).