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

C27H34ClN3O5 — CID 164631471

IUPAC(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C27H34ClN3O5/c1-15-5-4-6-19(16(15)2)30-25(33)23-27-12-11-20(36-27)21(22(27)26(34)31(23)13-14-35-3)24(32)29-18-9-7-17(28)8-10-18/h7-12,15-16,19-23H,4-6,13-14H2,1-3H3,(H,29,32)(H,30,33)/t15?,16?,19?,20-,21?,22-,23?,27+/m1/s1
InChIKeyQWKWQIBCXBCMHO-LYNKHABBSA-N
MW516.04 g/mol
LogP3.02
Rot. Bonds7

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

(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 164631471) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID164631471
Molecular FormulaC27H34ClN3O5
Molecular Weight516.04 g/mol
Exact Mass515.22
IUPAC Name(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C27H34ClN3O5/c1-15-5-4-6-19(16(15)2)30-25(33)23-27-12-11-20(36-27)21(22(27)26(34)31(23)13-14-35-3)24(32)29-18-9-7-17(28)8-10-18/h7-12,15-16,19-23H,4-6,13-14H2,1-3H3,(H,29,32)(H,30,33)/t15?,16?,19?,20-,21?,22-,23?,27+/m1/s1
InChIKeyQWKWQIBCXBCMHO-LYNKHABBSA-N
XLogP3.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 164631471) is (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCC(C)C1C.
What is the InChIKey of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is QWKWQIBCXBCMHO-LYNKHABBSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-15-5-4-6-19(16(15)2)30-25(33)23-27-12-11-20(36-27)21(22(27)26(34)31(23)13-14-35-3)24(32)29-18-9-7-17(28)8-10-18/h7-12,15-16,19-23H,4-6,13-14H2,1-3H3,(H,29,32)(H,30,33)/t15?,16?,19?,20-,21?,22-,23?,27+/m1/s1.
What are the key properties of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-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 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 164631471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).