(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049337) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049337
Molecular Formula	C30H39ClN4O4
Molecular Weight	555.12 g/mol
Exact Mass	554.27
IUPAC Name	(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	O=C(Nc1ccc(Cl)cc1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CCCN2CCCCC2)C(=O)[C@H]13
InChI	InChI=1S/C30H39ClN4O4/c31-20-10-12-22(13-11-20)32-27(36)24-23-14-15-30(39-23)25(24)29(38)35(19-7-18-34-16-5-2-6-17-34)26(30)28(37)33-21-8-3-1-4-9-21/h10-15,21,23-26H,1-9,16-19H2,(H,32,36)(H,33,37)/t23-,24?,25-,26?,30?/m0/s1
InChIKey	JSHHZCOJQGMHGK-URBNXYELSA-N
XLogP	3.75
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049337) is (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Cl)cc1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CCCN2CCCCC2)C(=O)[C@H]13.

What is the InChIKey of (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is JSHHZCOJQGMHGK-URBNXYELSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c31-20-10-12-22(13-11-20)32-27(36)24-23-14-15-30(39-23)25(24)29(38)35(19-7-18-34-16-5-2-6-17-34)26(30)28(37)33-21-8-3-1-4-9-21/h10-15,21,23-26H,1-9,16-19H2,(H,32,36)(H,33,37)/t23-,24?,25-,26?,30?/m0/s1.

What are the key properties of (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 555.12 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).