N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C23H29N7O3 — CID 20957502

IUPACN-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)c1
InChIInChI=1S/C23H29N7O3/c1-33-18-6-2-5-17(15-18)16-25-22(31)11-10-21-27-26-20-9-8-19(28-30(20)21)24-12-4-14-29-13-3-7-23(29)32/h2,5-6,8-9,15H,3-4,7,10-14,16H2,1H3,(H,24,28)(H,25,31)
InChIKeyFXAZXAWUDQTBEL-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.81
Rot. Bonds11

About N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957502) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20957502
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)c1
InChIInChI=1S/C23H29N7O3/c1-33-18-6-2-5-17(15-18)16-25-22(31)11-10-21-27-26-20-9-8-19(28-30(20)21)24-12-4-14-29-13-3-7-23(29)32/h2,5-6,8-9,15H,3-4,7,10-14,16H2,1H3,(H,24,28)(H,25,31)
InChIKeyFXAZXAWUDQTBEL-UHFFFAOYSA-N
XLogP1.81
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 25138075
N-cyclopropyl-3-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10016571
N-cyclopropyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 10401467
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 11531570
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 11697131
N-[6-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]acetamide
CID 25128668
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 52947738
N-[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 59589639
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217192
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]hexanamide
CID 135217295
N-[(3-methoxyphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 666665
N-(3-methoxybenzyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3235932

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957502) is N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1cccc(CNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is FXAZXAWUDQTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-33-18-6-2-5-17(15-18)16-25-22(31)11-10-21-27-26-20-9-8-19(28-30(20)21)24-12-4-14-29-13-3-7-23(29)32/h2,5-6,8-9,15H,3-4,7,10-14,16H2,1H3,(H,24,28)(H,25,31).
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 451.53 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).