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

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

(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049415) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049415
Molecular Formula	C35H42N4O5
Molecular Weight	598.74 g/mol
Exact Mass	598.32
IUPAC Name	(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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(CCN2CCCCC2)C(=O)[C@@H]13
InChI	InChI=1S/C35H42N4O5/c40-32(36-25-14-16-27(17-15-25)43-26-12-6-2-7-13-26)29-28-18-19-35(44-28)30(29)34(42)39(23-22-38-20-8-3-9-21-38)31(35)33(41)37-24-10-4-1-5-11-24/h2,6-7,12-19,24,28-31H,1,3-5,8-11,20-23H2,(H,36,40)(H,37,41)/t28-,29?,30-,31?,35?/m1/s1
InChIKey	NRSCUTURPXUFIB-BQNWRQMMSA-N
XLogP	4.50
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.50
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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049415) is (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-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(CCN2CCCCC2)C(=O)[C@@H]13.

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

The InChIKey is NRSCUTURPXUFIB-BQNWRQMMSA-N. The full InChI is InChI=1S/C35H42N4O5/c40-32(36-25-14-16-27(17-15-25)43-26-12-6-2-7-13-26)29-28-18-19-35(44-28)30(29)34(42)39(23-22-38-20-8-3-9-21-38)31(35)33(41)37-24-10-4-1-5-11-24/h2,6-7,12-19,24,28-31H,1,3-5,8-11,20-23H2,(H,36,40)(H,37,41)/t28-,29?,30-,31?,35?/m1/s1.

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

(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 598.74 g/mol, XLogP of 4.50, 9 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-6-N-(4-phenoxyphenyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).