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

C26H32ClN3O4 — CID 87049308

IUPAC(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32ClN3O4/c1-3-15(2)30-22(24(32)29-17-7-5-4-6-8-17)26-14-13-19(34-26)20(21(26)25(30)33)23(31)28-18-11-9-16(27)10-12-18/h9-15,17,19-22H,3-8H2,1-2H3,(H,28,31)(H,29,32)/t15?,19-,20?,21-,22?,26?/m1/s1
InChIKeyIIAIONQBVJEUJH-YQAOGLHESA-N
MW486.01 g/mol
LogP3.68
Rot. Bonds6

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

(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049308) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID87049308
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32ClN3O4/c1-3-15(2)30-22(24(32)29-17-7-5-4-6-8-17)26-14-13-19(34-26)20(21(26)25(30)33)23(31)28-18-11-9-16(27)10-12-18/h9-15,17,19-22H,3-8H2,1-2H3,(H,28,31)(H,29,32)/t15?,19-,20?,21-,22?,26?/m1/s1
InChIKeyIIAIONQBVJEUJH-YQAOGLHESA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5S,6R,7R)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155923
(1S,5S,7R)-3-butan-2-yl-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164632083
(1S,2S,5R,6S,7S)-3-[(2S)-butan-2-yl]-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435244
(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049444
(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100613615
(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155852
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436599
3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504068
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180359
(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99752071
(1S,2S,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100614403
(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049399

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049308) is (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCC(C)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Cl)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IIAIONQBVJEUJH-YQAOGLHESA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-3-15(2)30-22(24(32)29-17-7-5-4-6-8-17)26-14-13-19(34-26)20(21(26)25(30)33)23(31)28-18-11-9-16(27)10-12-18/h9-15,17,19-22H,3-8H2,1-2H3,(H,28,31)(H,29,32)/t15?,19-,20?,21-,22?,26?/m1/s1.
What are the key properties of (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 486.01 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).