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

C26H31N3O5 — CID 99756099

IUPAC(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@@H]24)c1
InChIInChI=1S/C26H31N3O5/c1-33-18-9-5-8-16(14-18)28-23(30)20-19-12-13-26(34-19)21(20)25(32)29(17-10-11-17)22(26)24(31)27-15-6-3-2-4-7-15/h5,8-9,12-15,17,19-22H,2-4,6-7,10-11H2,1H3,(H,27,31)(H,28,30)/t19-,20+,21-,22+,26-/m1/s1
InChIKeyUXADTYIGTVVFMO-SDYYUIKVSA-N
MW465.55 g/mol
LogP2.40
Rot. Bonds6

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

(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756099) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99756099
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@@H]24)c1
InChIInChI=1S/C26H31N3O5/c1-33-18-9-5-8-16(14-18)28-23(30)20-19-12-13-26(34-19)21(20)25(32)29(17-10-11-17)22(26)24(31)27-15-6-3-2-4-7-15/h5,8-9,12-15,17,19-22H,2-4,6-7,10-11H2,1H3,(H,27,31)(H,28,30)/t19-,20+,21-,22+,26-/m1/s1
InChIKeyUXADTYIGTVVFMO-SDYYUIKVSA-N
XLogP2.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049200
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756101
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610323
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751653
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1R,2S,5S,6S,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181395
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99768355
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180098
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610249
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-cyclopropyl-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753149
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748558

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756099) is (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@@H]24)c1.
What is the InChIKey of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is UXADTYIGTVVFMO-SDYYUIKVSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-33-18-9-5-8-16(14-18)28-23(30)20-19-12-13-26(34-19)21(20)25(32)29(17-10-11-17)22(26)24(31)27-15-6-3-2-4-7-15/h5,8-9,12-15,17,19-22H,2-4,6-7,10-11H2,1H3,(H,27,31)(H,28,30)/t19-,20+,21-,22+,26-/m1/s1.
What are the key properties of (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).