(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H38ClN3O6 — CID 23840739

About (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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 23840739) has the molecular formula C33H38ClN3O6 and a molecular weight of 608.14 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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: 23840739
• Molecular Formula: C33H38ClN3O6
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.24
• IUPAC Name: (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@H]1O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C33H38ClN3O6/c1-4-18-35(22-12-14-23(15-13-22)42-6-3)30(39)27-26-16-17-33(43-26)28(27)31(40)37(20-9-21-38)29(33)32(41)36(19-5-2)25-11-8-7-10-24(25)34/h4-5,7-8,10-15,26-29,38H,1-2,6,9,16-21H2,3H3/t26-,27+,28+,29?,33?/m1/s1
• InChIKey: ULCRTCPEYBSFFO-VEZZZBTNSA-N
• XLogP: 4.23
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	4.23
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,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840739) is (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@H]1O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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 ULCRTCPEYBSFFO-VEZZZBTNSA-N. The full InChI is InChI=1S/C33H38ClN3O6/c1-4-18-35(22-12-14-23(15-13-22)42-6-3)30(39)27-26-16-17-33(43-26)28(27)31(40)37(20-9-21-38)29(33)32(41)36(19-5-2)25-11-8-7-10-24(25)34/h4-5,7-8,10-15,26-29,38H,1-2,6,9,16-21H2,3H3/t26-,27+,28+,29?,33?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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 608.14 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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 23840739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).