(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

C34H48N4O4 — CID 129435809

IUPAC(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
SMILESCc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H48N4O4/c1-20-17-21(2)19-25(18-20)35-31(39)28-27-12-13-34(42-27)29(28)33(41)38(16-15-37-14-7-6-10-23(37)4)30(34)32(40)36-26-11-8-9-22(3)24(26)5/h12-13,17-19,22-24,26-30H,6-11,14-16H2,1-5H3,(H,35,39)(H,36,40)/t22-,23-,24-,26+,27-,28+,29-,30-,34-/m0/s1
InChIKeyJAQHHHUCWPFUDT-WPOSQTJPSA-N
MW576.78 g/mol
LogP4.21
Rot. Bonds7

About (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

(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 (PubChem CID 129435809) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129435809
Molecular FormulaC34H48N4O4
Molecular Weight576.78 g/mol
Exact Mass576.37
IUPAC Name(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
SMILESCc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCC[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1
InChIInChI=1S/C34H48N4O4/c1-20-17-21(2)19-25(18-20)35-31(39)28-27-12-13-34(42-27)29(28)33(41)38(16-15-37-14-7-6-10-23(37)4)30(34)32(40)36-26-11-8-9-22(3)24(26)5/h12-13,17-19,22-24,26-30H,6-11,14-16H2,1-5H3,(H,35,39)(H,36,40)/t22-,23-,24-,26+,27-,28+,29-,30-,34-/m0/s1
InChIKeyJAQHHHUCWPFUDT-WPOSQTJPSA-N
XLogP4.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-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 129436877
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435129
(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,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
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
(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
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
(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
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105
(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCCC[C@@H]2C)[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)-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?
The InChIKey is JAQHHHUCWPFUDT-WPOSQTJPSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-20-17-21(2)19-25(18-20)35-31(39)28-27-12-13-34(42-27)29(28)33(41)38(16-15-37-14-7-6-10-23(37)4)30(34)32(40)36-26-11-8-9-22(3)24(26)5/h12-13,17-19,22-24,26-30H,6-11,14-16H2,1-5H3,(H,35,39)(H,36,40)/t22-,23-,24-,26+,27-,28+,29-,30-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.78 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129435809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).