[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate

C40H47N3O5 — CID 16758382

IUPAC[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate
SMILESC/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIInChI=1S/C40H47N3O5/c1-28-14-18-34(19-15-28)46-38-22-21-35(20-17-33-11-7-6-8-12-33)47-39(38)27-45-40(44)23-16-30(3)42-48-31(4)26-43-24-10-9-13-36-37(43)25-29(2)32(5)41-36/h6-8,11-12,14-15,18-19,21-22,25,31,35,38-39H,9-10,13,16,23-24,26-27H2,1-5H3/b42-30-/t31-,35+,38-,39-/m0/s1
InChIKeyHUTQEBDEWRDATM-QSIGRPEZSA-N
MW649.83 g/mol
LogP7.08
Rot. Bonds11

About [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate

[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate (PubChem CID 16758382) has the molecular formula C40H47N3O5 and a molecular weight of 649.83 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate
PubChem CID16758382
Molecular FormulaC40H47N3O5
Molecular Weight649.83 g/mol
Exact Mass649.35
IUPAC Name[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate
SMILESC/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIInChI=1S/C40H47N3O5/c1-28-14-18-34(19-15-28)46-38-22-21-35(20-17-33-11-7-6-8-12-33)47-39(38)27-45-40(44)23-16-30(3)42-48-31(4)26-43-24-10-9-13-36-37(43)25-29(2)32(5)41-36/h6-8,11-12,14-15,18-19,21-22,25,31,35,38-39H,9-10,13,16,23-24,26-27H2,1-5H3/b42-30-/t31-,35+,38-,39-/m0/s1
InChIKeyHUTQEBDEWRDATM-QSIGRPEZSA-N
XLogP7.08
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate with MolForge

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Related Compounds

[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-methoxyiminopentanoate
CID 16758378
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4E)-4-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]pentanoate
CID 16758381
[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73324399
[(2S,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[[(2S,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyimino]pentanoate
CID 16758365
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
CID 102467056
2-[2-(acetyloxymethyl)-6-[2-[4-[2-[(2R,3S,6S)-2-(acetyloxymethyl)-3-(carboxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]phenyl]ethynyl]-3,6-dihydro-2H-pyran-3-yl]acetic acid
CID 90355041
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2R,3S,6S)-3-acetyloxy-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11350347
methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate
CID 16758844

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate?
The IUPAC name of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate (CID 16758382) is [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate.
What is the SMILES notation for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate?
The canonical SMILES for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate is C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21.
What is the InChIKey of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate?
The InChIKey is HUTQEBDEWRDATM-QSIGRPEZSA-N. The full InChI is InChI=1S/C40H47N3O5/c1-28-14-18-34(19-15-28)46-38-22-21-35(20-17-33-11-7-6-8-12-33)47-39(38)27-45-40(44)23-16-30(3)42-48-31(4)26-43-24-10-9-13-36-37(43)25-29(2)32(5)41-36/h6-8,11-12,14-15,18-19,21-22,25,31,35,38-39H,9-10,13,16,23-24,26-27H2,1-5H3/b42-30-/t31-,35+,38-,39-/m0/s1.
What are the key properties of [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate?
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate has a molecular weight of 649.83 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4Z)-4-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminopentanoate is sourced from PubChem (CID 16758382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).