(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C35H41N3O6 — CID 99756356

IUPAC(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C35H41N3O6/c1-19(2)23-9-11-24(12-10-23)36-32(39)29-27-14-15-35(44-27)30(29)34(41)38(17-22-8-13-26-28(16-22)43-18-42-26)31(35)33(40)37-25-7-5-6-20(3)21(25)4/h8-16,19-21,25,27,29-31H,5-7,17-18H2,1-4H3,(H,36,39)(H,37,40)/t20-,21+,25-,27-,29+,30-,31-,35-/m1/s1
InChIKeyMKGSDXZEPRUJIL-JKGXVWMESA-N
MW599.73 g/mol
LogP4.77
Rot. Bonds7

About (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756356) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99756356
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C35H41N3O6/c1-19(2)23-9-11-24(12-10-23)36-32(39)29-27-14-15-35(44-27)30(29)34(41)38(17-22-8-13-26-28(16-22)43-18-42-26)31(35)33(40)37-25-7-5-6-20(3)21(25)4/h8-16,19-21,25,27,29-31H,5-7,17-18H2,1-4H3,(H,36,39)(H,37,40)/t20-,21+,25-,27-,29+,30-,31-,35-/m1/s1
InChIKeyMKGSDXZEPRUJIL-JKGXVWMESA-N
XLogP4.77
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436303
3-[(4-chlorophenyl)methyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503829
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98178833
(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436026
(1S,2R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100606463
(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436340
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437344
(1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435046
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437406
(1R,2S,5S,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751113
(5S,7R)-3-benzyl-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048823
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751095

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756356) is (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is MKGSDXZEPRUJIL-JKGXVWMESA-N. The full InChI is InChI=1S/C35H41N3O6/c1-19(2)23-9-11-24(12-10-23)36-32(39)29-27-14-15-35(44-27)30(29)34(41)38(17-22-8-13-26-28(16-22)43-18-42-26)31(35)33(40)37-25-7-5-6-20(3)21(25)4/h8-16,19-21,25,27,29-31H,5-7,17-18H2,1-4H3,(H,36,39)(H,37,40)/t20-,21+,25-,27-,29+,30-,31-,35-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 599.73 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).