(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C38H43N3O6 — CID 23811354

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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 23811354) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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: 23811354
• Molecular Formula: C38H43N3O6
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.32
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C38H43N3O6/c1-6-21-39(28-15-17-30(18-16-28)46-8-3)34(43)31-32-35(44)41(25(4)24-42)33(38(32)20-19-37(31,5)47-38)36(45)40(22-7-2)29-14-13-26-11-9-10-12-27(26)23-29/h6-7,9-18,23,25,31-33,42H,1-2,8,19-22,24H2,3-5H3/t25-,31-,32+,33?,37+,38?/m1/s1
• InChIKey: LJCAFOKJRWAXNE-FDZZCOPCSA-N
• XLogP: 5.12
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811354) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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(C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12O3)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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 LJCAFOKJRWAXNE-FDZZCOPCSA-N. The full InChI is InChI=1S/C38H43N3O6/c1-6-21-39(28-15-17-30(18-16-28)46-8-3)34(43)31-32-35(44)41(25(4)24-42)33(38(32)20-19-37(31,5)47-38)36(45)40(22-7-2)29-14-13-26-11-9-10-12-27(26)23-29/h6-7,9-18,23,25,31-33,42H,1-2,8,19-22,24H2,3-5H3/t25-,31-,32+,33?,37+,38?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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 637.78 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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 23811354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).