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

C26H33N3O4 — CID 100625945

IUPAC(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H33N3O4/c1-3-15-29-22(24(31)28-17-7-5-4-6-8-17)26-14-13-19(33-26)20(21(26)25(29)32)23(30)27-18-11-9-16(2)10-12-18/h9-14,17,19-22H,3-8,15H2,1-2H3,(H,27,30)(H,28,31)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyVNDIYDQRNUNPPI-OLROQXJNSA-N
MW451.57 g/mol
LogP2.94
Rot. Bonds6

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

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100625945) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100625945
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H33N3O4/c1-3-15-29-22(24(31)28-17-7-5-4-6-8-17)26-14-13-19(33-26)20(21(26)25(29)32)23(30)27-18-11-9-16(2)10-12-18/h9-14,17,19-22H,3-8,15H2,1-2H3,(H,27,30)(H,28,31)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyVNDIYDQRNUNPPI-OLROQXJNSA-N
XLogP2.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049658
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155927
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756500
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155935
2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421545
(5S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049473
(5S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049663
(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100617591
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(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
(1R,2R,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-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 99753343
(1R,2S,5S,6R,7R)-3-[(2-chlorophenyl)methyl]-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 98181585

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100625945) is (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-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)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is VNDIYDQRNUNPPI-OLROQXJNSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-15-29-22(24(31)28-17-7-5-4-6-8-17)26-14-13-19(33-26)20(21(26)25(29)32)23(30)27-18-11-9-16(2)10-12-18/h9-14,17,19-22H,3-8,15H2,1-2H3,(H,27,30)(H,28,31)/t19-,20-,21-,22-,26+/m1/s1.
What are the key properties of (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).