N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

C21H26N4O5 — CID 108555048

IUPACN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(NC(=O)c3ccc(=O)[nH]n3)CC2)cc1OC
InChIInChI=1S/C21H26N4O5/c1-29-17-6-3-14(13-18(17)30-2)4-8-20(27)25-11-9-15(10-12-25)22-21(28)16-5-7-19(26)24-23-16/h3,5-7,13,15H,4,8-12H2,1-2H3,(H,22,28)(H,24,26)
InChIKeyBMLJICLGZVXNCE-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.14
Rot. Bonds7

About N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 108555048) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID108555048
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(NC(=O)c3ccc(=O)[nH]n3)CC2)cc1OC
InChIInChI=1S/C21H26N4O5/c1-29-17-6-3-14(13-18(17)30-2)4-8-20(27)25-11-9-15(10-12-25)22-21(28)16-5-7-19(26)24-23-16/h3,5-7,13,15H,4,8-12H2,1-2H3,(H,22,28)(H,24,26)
InChIKeyBMLJICLGZVXNCE-UHFFFAOYSA-N
XLogP1.14
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557870
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549245
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-4-(dimethylamino)benzamide
CID 108557972
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-sulfanylbenzamide
CID 108554742
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2,4-difluorobenzamide
CID 108566527
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
N-[1-(2-cyanoacetyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108554971
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108556122
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108554976

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 108555048) is N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is COc1ccc(CCC(=O)N2CCC(NC(=O)c3ccc(=O)[nH]n3)CC2)cc1OC.
What is the InChIKey of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is BMLJICLGZVXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-29-17-6-3-14(13-18(17)30-2)4-8-20(27)25-11-9-15(10-12-25)22-21(28)16-5-7-19(26)24-23-16/h3,5-7,13,15H,4,8-12H2,1-2H3,(H,22,28)(H,24,26).
What are the key properties of N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 108555048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).