(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049392) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049392
Molecular Formula	C33H37N3O6
Molecular Weight	571.67 g/mol
Exact Mass	571.27
IUPAC Name	(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	O=C(Nc1ccc(Oc2ccccc2)cc1)C1[C@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)[C@@H]13
InChI	InChI=1S/C33H37N3O6/c37-30(34-22-13-15-24(16-14-22)41-23-10-5-2-6-11-23)27-26-17-18-33(42-26)28(27)32(39)36(20-25-12-7-19-40-25)29(33)31(38)35-21-8-3-1-4-9-21/h2,5-6,10-11,13-18,21,25-29H,1,3-4,7-9,12,19-20H2,(H,34,37)(H,35,38)/t25?,26-,27?,28-,29?,33?/m1/s1
InChIKey	GNTVXIZXAHHNKH-CRAYRPGYSA-N
XLogP	4.20
TPSA	106.20 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049392) is (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)C1[C@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)[C@@H]13.

What is the InChIKey of (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is GNTVXIZXAHHNKH-CRAYRPGYSA-N. The full InChI is InChI=1S/C33H37N3O6/c37-30(34-22-13-15-24(16-14-22)41-23-10-5-2-6-11-23)27-26-17-18-33(42-26)28(27)32(39)36(20-25-12-7-19-40-25)29(33)31(38)35-21-8-3-1-4-9-21/h2,5-6,10-11,13-18,21,25-29H,1,3-4,7-9,12,19-20H2,(H,34,37)(H,35,38)/t25?,26-,27?,28-,29?,33?/m1/s1.

What are the key properties of (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.67 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).