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

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

(1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100612725) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	100612725
Molecular Formula	C27H34ClN3O5
Molecular Weight	516.04 g/mol
Exact Mass	515.22
IUPAC Name	(1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChI	InChI=1S/C27H34ClN3O5/c1-2-35-15-7-14-31-23(25(33)29-18-9-4-3-5-10-18)27-13-12-20(36-27)21(22(27)26(31)34)24(32)30-19-11-6-8-17(28)16-19/h6,8,11-13,16,18,20-23H,2-5,7,9-10,14-15H2,1H3,(H,29,33)(H,30,32)/t20-,21-,22-,23-,27+/m1/s1
InChIKey	NXBHZSCKPFUDDX-HLGBLHBBSA-N
XLogP	3.30
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100612725) is (1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is NXBHZSCKPFUDDX-HLGBLHBBSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-2-35-15-7-14-31-23(25(33)29-18-9-4-3-5-10-18)27-13-12-20(36-27)21(22(27)26(31)34)24(32)30-19-11-6-8-17(28)16-19/h6,8,11-13,16,18,20-23H,2-5,7,9-10,14-15H2,1H3,(H,29,33)(H,30,32)/t20-,21-,22-,23-,27+/m1/s1.

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

(1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 516.04 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100612725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).