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

C33H39N3O6 — CID 23783042

About (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 23783042) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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: 23783042
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@H]1O3
• InChI: InChI=1S/C33H39N3O6/c1-4-18-34(22-23-10-7-6-8-11-23)30(38)27-26-16-17-33(42-26)28(27)31(39)36(20-9-21-37)29(33)32(40)35(19-5-2)24-12-14-25(41-3)15-13-24/h4-8,10-15,26-29,37H,1-2,9,16-22H2,3H3/t26-,27+,28+,29?,33?/m1/s1
• InChIKey: ZRKRTSUJJQWYNZ-VEZZZBTNSA-N
• XLogP: 3.19
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	3.19
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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783042) is (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@H]1O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 ZRKRTSUJJQWYNZ-VEZZZBTNSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-4-18-34(22-23-10-7-6-8-11-23)30(38)27-26-16-17-33(42-26)28(27)31(39)36(20-9-21-37)29(33)32(40)35(19-5-2)24-12-14-25(41-3)15-13-24/h4-8,10-15,26-29,37H,1-2,9,16-22H2,3H3/t26-,27+,28+,29?,33?/m1/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 573.69 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-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 23783042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).