methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate

C24H28N4O5 — CID 144862174

IUPACmethyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2C(=O)OC)CC[C@H]1C
InChIInChI=1S/C24H28N4O5/c1-16-11-12-17(33-21-10-6-9-20(31-2)22(21)24(30)32-3)15-28(16)23(29)18-7-4-5-8-19(18)27-26-14-13-25/h4-10,13-14,16-17,25,27H,11-12,15H2,1-3H3/b25-13+,26-14-/t16-,17?/m1/s1
InChIKeyKMJZPUUUBNWZEU-NTDRECDYSA-N
MW452.51 g/mol
LogP3.60
Rot. Bonds8

About methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate

methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate (PubChem CID 144862174) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
PubChem CID144862174
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Namemethyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate
SMILES[H]/N=C/C=N\Nc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2C(=O)OC)CC[C@H]1C
InChIInChI=1S/C24H28N4O5/c1-16-11-12-17(33-21-10-6-9-20(31-2)22(21)24(30)32-3)15-28(16)23(29)18-7-4-5-8-19(18)27-26-14-13-25/h4-10,13-14,16-17,25,27H,11-12,15H2,1-3H3/b25-13+,26-14-/t16-,17?/m1/s1
InChIKeyKMJZPUUUBNWZEU-NTDRECDYSA-N
XLogP3.60
TPSA113.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
CID 172933001
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-(2-methylazepan-1-yl)methanone
CID 174180783
cyclobutyl-[2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]-5-methyl-2,3-dihydro-1,3-thiazol-4-yl]methanone;ethane
CID 144789327
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
(3R)-N'-cyclopropyloxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]piperidine-3-carboximidamide
CID 145074205
methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 118142221
[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
methyl 2-[(3R,6R)-1-[5-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-4-methoxypyridine-3-carboxylate
CID 118142523
[(2R,5R)-5-[[3-(hydroxymethyl)-4-methoxy-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate?
The IUPAC name of methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate (CID 144862174) is methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate?
The canonical SMILES for methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate is [H]/N=C/C=N\Nc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2C(=O)OC)CC[C@H]1C.
What is the InChIKey of methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate?
The InChIKey is KMJZPUUUBNWZEU-NTDRECDYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-16-11-12-17(33-21-10-6-9-20(31-2)22(21)24(30)32-3)15-28(16)23(29)18-7-4-5-8-19(18)27-26-14-13-25/h4-10,13-14,16-17,25,27H,11-12,15H2,1-3H3/b25-13+,26-14-/t16-,17?/m1/s1.
What are the key properties of methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate?
methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate has a molecular weight of 452.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl]oxy-6-methoxybenzoate is sourced from PubChem (CID 144862174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).