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

C27H33Cl2N3O5 — CID 129435317

IUPAC(1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C27H33Cl2N3O5/c1-14-5-4-6-19(15(14)2)31-25(34)23-27-8-7-20(37-27)21(22(27)26(35)32(23)9-10-36-3)24(33)30-18-12-16(28)11-17(29)13-18/h7-8,11-15,19-23H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,19+,20+,21+,22+,23-,27-/m0/s1
InChIKeyDNXNJLUFORXRIU-YAFZYVQKSA-N
MW550.48 g/mol
LogP3.67
Rot. Bonds7

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

(1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435317) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435317
Molecular FormulaC27H33Cl2N3O5
Molecular Weight550.48 g/mol
Exact Mass549.18
IUPAC Name(1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C27H33Cl2N3O5/c1-14-5-4-6-19(15(14)2)31-25(34)23-27-8-7-20(37-27)21(22(27)26(35)32(23)9-10-36-3)24(33)30-18-12-16(28)11-17(29)13-18/h7-8,11-15,19-23H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,19+,20+,21+,22+,23-,27-/m0/s1
InChIKeyDNXNJLUFORXRIU-YAFZYVQKSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435262
(1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435259
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436640
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437492
3-butyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3327669
(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435606
(1S,2R,5S,6R,7R)-6-N-(3,5-dichlorophenyl)-3-[3-(dimethylamino)propyl]-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 129435627
(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)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 99749994
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436815
(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-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 99756435
(5R,7S)-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048704
3-[2-[butyl(methyl)amino]ethyl]-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503701

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435317) is (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-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-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is DNXNJLUFORXRIU-YAFZYVQKSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-14-5-4-6-19(15(14)2)31-25(34)23-27-8-7-20(37-27)21(22(27)26(35)32(23)9-10-36-3)24(33)30-18-12-16(28)11-17(29)13-18/h7-8,11-15,19-23H,4-6,9-10H2,1-3H3,(H,30,33)(H,31,34)/t14-,15+,19+,20+,21+,22+,23-,27-/m0/s1.
What are the key properties of (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).