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

C29H36ClN3O4 — CID 164637354

IUPAC(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCCC1N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C29H36ClN3O4/c1-17-7-5-6-10-21(17)33-25(27(35)32-19-8-3-2-4-9-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-13-11-18(30)12-14-20/h11-17,19,21-25H,2-10H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23?,24-,25?,29+/m1/s1
InChIKeyOGLLBQIXXQDZRL-BPGXABDJSA-N
MW526.08 g/mol
LogP4.46
Rot. Bonds5

About (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 164637354) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID164637354
Molecular FormulaC29H36ClN3O4
Molecular Weight526.08 g/mol
Exact Mass525.24
IUPAC Name(1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC1CCCCC1N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C29H36ClN3O4/c1-17-7-5-6-10-21(17)33-25(27(35)32-19-8-3-2-4-9-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-13-11-18(30)12-14-20/h11-17,19,21-25H,2-10H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23?,24-,25?,29+/m1/s1
InChIKeyOGLLBQIXXQDZRL-BPGXABDJSA-N
XLogP4.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 164637354) is (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCCC1N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is OGLLBQIXXQDZRL-BPGXABDJSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-17-7-5-6-10-21(17)33-25(27(35)32-19-8-3-2-4-9-19)29-16-15-22(37-29)23(24(29)28(33)36)26(34)31-20-13-11-18(30)12-14-20/h11-17,19,21-25H,2-10H2,1H3,(H,31,34)(H,32,35)/t17?,21?,22-,23?,24-,25?,29+/m1/s1.
What are the key properties of (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-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-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 526.08 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 164637354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).