(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

C30H39N3O5 — CID 99756101

IUPAC(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
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H]2CCCC[C@@H]2C)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C30H39N3O5/c1-18-9-6-7-14-22(18)33-26(28(35)31-19-10-4-3-5-11-19)30-16-15-23(38-30)24(25(30)29(33)36)27(34)32-20-12-8-13-21(17-20)37-2/h8,12-13,15-19,22-26H,3-7,9-11,14H2,1-2H3,(H,31,35)(H,32,34)/t18-,22+,23+,24-,25+,26+,30+/m0/s1
InChIKeyHCDBSIPTMFFLQB-SRXUWKPMSA-N
MW521.66 g/mol
LogP3.81
Rot. Bonds6

About (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

(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 (PubChem CID 99756101) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99756101
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(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
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H]2CCCC[C@@H]2C)[C@@H]4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C30H39N3O5/c1-18-9-6-7-14-22(18)33-26(28(35)31-19-10-4-3-5-11-19)30-16-15-23(38-30)24(25(30)29(33)36)27(34)32-20-12-8-13-21(17-20)37-2/h8,12-13,15-19,22-26H,3-7,9-11,14H2,1-2H3,(H,31,35)(H,32,34)/t18-,22+,23+,24-,25+,26+,30+/m0/s1
InChIKeyHCDBSIPTMFFLQB-SRXUWKPMSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049707
(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
(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
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436163
(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,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435973
(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436523
(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
(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 175653351
(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
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H]2CCCC[C@@H]2C)[C@@H]4C(=O)NC2CCCCC2)c1.
What is the InChIKey of (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?
The InChIKey is HCDBSIPTMFFLQB-SRXUWKPMSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-18-9-6-7-14-22(18)33-26(28(35)31-19-10-4-3-5-11-19)30-16-15-23(38-30)24(25(30)29(33)36)27(34)32-20-12-8-13-21(17-20)37-2/h8,12-13,15-19,22-26H,3-7,9-11,14H2,1-2H3,(H,31,35)(H,32,34)/t18-,22+,23+,24-,25+,26+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99756101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).