(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H39N3O6 — CID 23811602

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811602) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811602
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C27H39N3O6/c1-5-8-17(3)28-24(33)22-27-14-13-26(4,36-27)20(21(27)25(34)30(22)15-7-16-31)23(32)29-18-9-11-19(12-10-18)35-6-2/h9-12,17,20-22,31H,5-8,13-16H2,1-4H3,(H,28,33)(H,29,32)/t17?,20-,21+,22?,26+,27?/m1/s1
• InChIKey: OKTIVQYSMOACSQ-ORXJSUHUSA-N
• XLogP: 2.48
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811602) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(C)CCC12O3.

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

The InChIKey is OKTIVQYSMOACSQ-ORXJSUHUSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-5-8-17(3)28-24(33)22-27-14-13-26(4,36-27)20(21(27)25(34)30(22)15-7-16-31)23(32)29-18-9-11-19(12-10-18)35-6-2/h9-12,17,20-22,31H,5-8,13-16H2,1-4H3,(H,28,33)(H,29,32)/t17?,20-,21+,22?,26+,27?/m1/s1.

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

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 501.62 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 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-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).