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

(5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049182) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049182
Molecular Formula	C30H38Cl2N4O4
Molecular Weight	589.56 g/mol
Exact Mass	588.23
IUPAC Name	(5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)c(Cl)c1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CCCN2CCCCC2)C(=O)[C@H]13
InChI	InChI=1S/C30H38Cl2N4O4/c31-21-11-10-20(18-22(21)32)34-27(37)24-23-12-13-30(40-23)25(24)29(39)36(17-7-16-35-14-5-2-6-15-35)26(30)28(38)33-19-8-3-1-4-9-19/h10-13,18-19,23-26H,1-9,14-17H2,(H,33,38)(H,34,37)/t23-,24?,25-,26?,30?/m0/s1
InChIKey	LQGSXTUJGMXYAL-URBNXYELSA-N
XLogP	4.41
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	4.41
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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049182) is (5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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)c(Cl)c1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(CCCN2CCCCC2)C(=O)[C@H]13.

What is the InChIKey of (5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 LQGSXTUJGMXYAL-URBNXYELSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c31-21-11-10-20(18-22(21)32)34-27(37)24-23-12-13-30(40-23)25(24)29(39)36(17-7-16-35-14-5-2-6-15-35)26(30)28(38)33-19-8-3-1-4-9-19/h10-13,18-19,23-26H,1-9,14-17H2,(H,33,38)(H,34,37)/t23-,24?,25-,26?,30?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 589.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 87049182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).