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

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

(5R,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049454) has the molecular formula C31H41BrN4O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is (5R,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049454
Molecular Formula	C31H41BrN4O4
Molecular Weight	613.60 g/mol
Exact Mass	612.23
IUPAC Name	(5R,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCC1CCCCN1CCN1C(=O)[C@@H]2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
InChI	InChI=1S/C31H41BrN4O4/c1-2-23-10-6-7-17-35(23)18-19-36-27(29(38)34-21-8-4-3-5-9-21)31-16-15-24(40-31)25(26(31)30(36)39)28(37)33-22-13-11-20(32)12-14-22/h11-16,21,23-27H,2-10,17-19H2,1H3,(H,33,37)(H,34,38)/t23?,24-,25?,26-,27?,31?/m0/s1
InChIKey	OJPUXGVUONIBKI-BYMKEDFTSA-N
XLogP	4.25
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	613.60
LogP ≤ 5	4.25
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-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049454) is (5R,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCC1CCCCN1CCN1C(=O)[C@@H]2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is OJPUXGVUONIBKI-BYMKEDFTSA-N. The full InChI is InChI=1S/C31H41BrN4O4/c1-2-23-10-6-7-17-35(23)18-19-36-27(29(38)34-21-8-4-3-5-9-21)31-16-15-24(40-31)25(26(31)30(36)39)28(37)33-22-13-11-20(32)12-14-22/h11-16,21,23-27H,2-10,17-19H2,1H3,(H,33,37)(H,34,38)/t23?,24-,25?,26-,27?,31?/m0/s1.

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

(5R,7S)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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 613.60 g/mol, XLogP of 4.25, 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-bromophenyl)-2-N-cyclohexyl-3-[2-(2-ethylpiperidin-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 87049454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).