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

C34H40ClN3O6 — CID 129436231

IUPAC(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C34H40ClN3O6/c1-19-7-5-10-24(20(19)2)37-32(40)30-34-15-13-26(44-34)28(31(39)36-23-9-6-8-22(35)18-23)29(34)33(41)38(30)16-14-21-11-12-25(42-3)27(17-21)43-4/h6,8-9,11-13,15,17-20,24,26,28-30H,5,7,10,14,16H2,1-4H3,(H,36,39)(H,37,40)/t19-,20+,24-,26-,28-,29-,30+,34+/m1/s1
InChIKeyNAJICJSVJSHULP-KJIRZXEVSA-N
MW622.16 g/mol
LogP4.63
Rot. Bonds9

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

(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436231) has the molecular formula C34H40ClN3O6 and a molecular weight of 622.16 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436231
Molecular FormulaC34H40ClN3O6
Molecular Weight622.16 g/mol
Exact Mass621.26
IUPAC Name(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1OC
InChIInChI=1S/C34H40ClN3O6/c1-19-7-5-10-24(20(19)2)37-32(40)30-34-15-13-26(44-34)28(31(39)36-23-9-6-8-22(35)18-23)29(34)33(41)38(30)16-14-21-11-12-25(42-3)27(17-21)43-4/h6,8-9,11-13,15,17-20,24,26,28-30H,5,7,10,14,16H2,1-4H3,(H,36,39)(H,37,40)/t19-,20+,24-,26-,28-,29-,30+,34+/m1/s1
InChIKeyNAJICJSVJSHULP-KJIRZXEVSA-N
XLogP4.63
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.16
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-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

(1S,2R,5R,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,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 99750764
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435137
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435135
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436040
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435278
(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048762
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435415
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437335
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436386
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437031
(5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048755
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436800

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436231) is (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1OC.
What is the InChIKey of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NAJICJSVJSHULP-KJIRZXEVSA-N. The full InChI is InChI=1S/C34H40ClN3O6/c1-19-7-5-10-24(20(19)2)37-32(40)30-34-15-13-26(44-34)28(31(39)36-23-9-6-8-22(35)18-23)29(34)33(41)38(30)16-14-21-11-12-25(42-3)27(17-21)43-4/h6,8-9,11-13,15,17-20,24,26,28-30H,5,7,10,14,16H2,1-4H3,(H,36,39)(H,37,40)/t19-,20+,24-,26-,28-,29-,30+,34+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 622.16 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).