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

C34H45N3O4 — CID 129434977

IUPAC(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC2=CCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H45N3O4/c1-20-17-21(2)19-25(18-20)35-31(38)28-27-13-15-34(41-27)29(28)33(40)37(16-14-24-10-6-5-7-11-24)30(34)32(39)36-26-12-8-9-22(3)23(26)4/h10,13,15,17-19,22-23,26-30H,5-9,11-12,14,16H2,1-4H3,(H,35,38)(H,36,39)/t22-,23-,26+,27-,28+,29-,30-,34-/m0/s1
InChIKeyAMFOEXPMCFSROE-KFVKQPKPSA-N
MW559.75 g/mol
LogP5.22
Rot. Bonds7

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

(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129434977) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129434977
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC2=CCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H45N3O4/c1-20-17-21(2)19-25(18-20)35-31(38)28-27-13-15-34(41-27)29(28)33(40)37(16-14-24-10-6-5-7-11-24)30(34)32(39)36-26-12-8-9-22(3)23(26)4/h10,13,15,17-19,22-23,26-30H,5-9,11-12,14,16H2,1-4H3,(H,35,38)(H,36,39)/t22-,23-,26+,27-,28+,29-,30-,34-/m0/s1
InChIKeyAMFOEXPMCFSROE-KFVKQPKPSA-N
XLogP5.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-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

3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)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 99750730
(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048916
2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503797
(1R,2S,5S,6R,7R)-3-[3-(dimethylamino)propyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98179099
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435809
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435892
3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596166
(1S,2R,5R,6S,7S)-3-butyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756471
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436638
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99752656
3-[2-(azepan-1-yl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503893

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129434977) is (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-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,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC2=CCCCC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is AMFOEXPMCFSROE-KFVKQPKPSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-20-17-21(2)19-25(18-20)35-31(38)28-27-13-15-34(41-27)29(28)33(40)37(16-14-24-10-6-5-7-11-24)30(34)32(39)36-26-12-8-9-22(3)23(26)4/h10,13,15,17-19,22-23,26-30H,5-9,11-12,14,16H2,1-4H3,(H,35,38)(H,36,39)/t22-,23-,26+,27-,28+,29-,30-,34-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 559.75 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129434977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).