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

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

(1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 177212413) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	177212413
Molecular Formula	C30H40N4O5
Molecular Weight	536.67 g/mol
Exact Mass	536.30
IUPAC Name	(1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	O=C(NC1CCCCC1)C1N(CCN2CCCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(O)cc3)[C@H]3C=C[C@@]12O3
InChI	InChI=1S/C30H40N4O5/c35-22-12-10-21(11-13-22)31-27(36)24-23-14-15-30(39-23)25(24)29(38)34(19-18-33-16-6-1-2-7-17-33)26(30)28(37)32-20-8-4-3-5-9-20/h10-15,20,23-26,35H,1-9,16-19H2,(H,31,36)(H,32,37)/t23-,24+,25+,26?,30+/m1/s1
InChIKey	XXOMRXXDZNLGGN-GFBVTLCESA-N
XLogP	2.81
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 177212413) is (1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(NC1CCCCC1)C1N(CCN2CCCCCC2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(O)cc3)[C@H]3C=C[C@@]12O3.

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

The InChIKey is XXOMRXXDZNLGGN-GFBVTLCESA-N. The full InChI is InChI=1S/C30H40N4O5/c35-22-12-10-21(11-13-22)31-27(36)24-23-14-15-30(39-23)25(24)29(38)34(19-18-33-16-6-1-2-7-17-33)26(30)28(37)32-20-8-4-3-5-9-20/h10-15,20,23-26,35H,1-9,16-19H2,(H,31,36)(H,32,37)/t23-,24+,25+,26?,30+/m1/s1.

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

(1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 536.67 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 177212413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).