methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

C26H31N3O5 — CID 174368697

IUPACmethyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC4CCCC4)c3)CCC2C=O)cc1
InChIInChI=1S/C26H31N3O5/c1-32-23-14-11-19(15-24(23)34-21-5-3-4-6-21)22-13-12-20(16-30)29(28-22)25(27)17-7-9-18(10-8-17)26(31)33-2/h7-11,14-16,20-21,25H,3-6,12-13,27H2,1-2H3
InChIKeyCHNJHPINCPJEQT-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.83
Rot. Bonds8

About methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate

methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (PubChem CID 174368697) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
PubChem CID174368697
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namemethyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC4CCCC4)c3)CCC2C=O)cc1
InChIInChI=1S/C26H31N3O5/c1-32-23-14-11-19(15-24(23)34-21-5-3-4-6-21)22-13-12-20(16-30)29(28-22)25(27)17-7-9-18(10-8-17)26(31)33-2/h7-11,14-16,20-21,25H,3-6,12-13,27H2,1-2H3
InChIKeyCHNJHPINCPJEQT-UHFFFAOYSA-N
XLogP3.83
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
CID 174377130
2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde
CID 174379763
2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
CID 174395656
methyl 4-[amino-[5-ethyl-3-formyl-6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
CID 174378362
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
CID 174461773
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10299730
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 86755617
N-[2-(3-cyclopentyloxy-4-methoxyphenyl)propyl]acetamide
CID 142072683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate (CID 174368697) is methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is COC(=O)c1ccc(C(N)N2N=C(c3ccc(OC)c(OC4CCCC4)c3)CCC2C=O)cc1.
What is the InChIKey of methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
The InChIKey is CHNJHPINCPJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-32-23-14-11-19(15-24(23)34-21-5-3-4-6-21)22-13-12-20(16-30)29(28-22)25(27)17-7-9-18(10-8-17)26(31)33-2/h7-11,14-16,20-21,25H,3-6,12-13,27H2,1-2H3.
What are the key properties of methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate?
methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate is sourced from PubChem (CID 174368697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).