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

C27H34ClN3O5 — CID 23980462

About (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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 23980462) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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: 23980462
• Molecular Formula: C27H34ClN3O5
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.22
• IUPAC Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C27H34ClN3O5/c1-6-14-29(5)23(33)20-21-24(34)31(17(3)16-32)22(27(21)13-12-26(20,4)36-27)25(35)30(15-7-2)19-10-8-18(28)9-11-19/h6-11,17,20-22,32H,1-2,12-16H2,3-5H3/t17-,20+,21+,22?,26-,27?/m1/s1
• InChIKey: KEGIYBHZEQQCFH-FAJZDVONSA-N
• XLogP: 2.65
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980462) is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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 KEGIYBHZEQQCFH-FAJZDVONSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-6-14-29(5)23(33)20-21-24(34)31(17(3)16-32)22(27(21)13-12-26(20,4)36-27)25(35)30(15-7-2)19-10-8-18(28)9-11-19/h6-11,17,20-22,32H,1-2,12-16H2,3-5H3/t17-,20+,21+,22?,26-,27?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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 516.04 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7-dimethyl-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 23980462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).