N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide

C35H35N3O4 — CID 145153779

IUPACN-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(CN(CCC(C2=CCCC=C2)c2ccccc2)C(=O)c2n[nH]cc(OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C35H35N3O4/c1-41-30-19-17-26(18-20-30)24-38(22-21-31(28-13-7-3-8-14-28)29-15-9-4-10-16-29)35(40)33-34(39)32(23-36-37-33)42-25-27-11-5-2-6-12-27/h2-3,5-9,11-20,23,31H,4,10,21-22,24-25H2,1H3,(H,36,39)
InChIKeyNIFADQJUVFSSMP-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.45
Rot. Bonds12

About N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide

N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide (PubChem CID 145153779) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
PubChem CID145153779
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC NameN-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(CN(CCC(C2=CCCC=C2)c2ccccc2)C(=O)c2n[nH]cc(OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C35H35N3O4/c1-41-30-19-17-26(18-20-30)24-38(22-21-31(28-13-7-3-8-14-28)29-15-9-4-10-16-29)35(40)33-34(39)32(23-36-37-33)42-25-27-11-5-2-6-12-27/h2-3,5-9,11-20,23,31H,4,10,21-22,24-25H2,1H3,(H,36,39)
InChIKeyNIFADQJUVFSSMP-UHFFFAOYSA-N
XLogP6.45
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide with MolForge

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Related Compounds

N-benzyl-N-[2-chloro-2-(1-methylindazol-4-yl)ethyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide
CID 177223470
3-cyclohexyl-1-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methyl]urea
CID 42696184
2-chloro-N-(3,3-diphenylpropyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylacetamide
CID 42704911
N-[(4-methoxyphenyl)methyl]-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 3708634
3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567
N-[3-(furan-2-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide
CID 2937179
N-benzyl-N-[3-(4-methoxyphenyl)-4-phenylbutyl]acetamide
CID 2956858
N-[3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 4649390
N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3-(methoxymethyl)-4-phenylmethoxypyridine-2-carboxamide
CID 143248040
N-[(3R)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 25426230
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
1-[chloro(phenyl)methyl]-2-[(4-methoxyphenyl)methoxy]benzene
CID 168831810

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide (CID 145153779) is N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide is COc1ccc(CN(CCC(C2=CCCC=C2)c2ccccc2)C(=O)c2n[nH]cc(OCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
The InChIKey is NIFADQJUVFSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-41-30-19-17-26(18-20-30)24-38(22-21-31(28-13-7-3-8-14-28)29-15-9-4-10-16-29)35(40)33-34(39)32(23-36-37-33)42-25-27-11-5-2-6-12-27/h2-3,5-9,11-20,23,31H,4,10,21-22,24-25H2,1H3,(H,36,39).
What are the key properties of N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide?
N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-5-phenylmethoxy-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 145153779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).