(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049266) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-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-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049266
Molecular Formula	C31H42N4O5
Molecular Weight	550.70 g/mol
Exact Mass	550.32
IUPAC Name	(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCN3CCCCC3C)C(=O)[C@H]24)cc1
InChI	InChI=1S/C31H42N4O5/c1-20-8-6-7-17-34(20)18-19-35-27(29(37)33-21-9-4-3-5-10-21)31-16-15-24(40-31)25(26(31)30(35)38)28(36)32-22-11-13-23(39-2)14-12-22/h11-16,20-21,24-27H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37)/t20?,24-,25?,26-,27?,31?/m0/s1
InChIKey	PPPNUSSAPSVYSG-MKLGGTCQSA-N
XLogP	3.11
TPSA	100.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.11
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 (5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-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-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049266) is (5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-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-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-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-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCCC3)N(CCN3CCCCC3C)C(=O)[C@H]24)cc1.

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

The InChIKey is PPPNUSSAPSVYSG-MKLGGTCQSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20-8-6-7-17-34(20)18-19-35-27(29(37)33-21-9-4-3-5-10-21)31-16-15-24(40-31)25(26(31)30(35)38)28(36)32-22-11-13-23(39-2)14-12-22/h11-16,20-21,24-27H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37)/t20?,24-,25?,26-,27?,31?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.70 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).