N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide

C22H29N5O2 — CID 91909574

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCn1ncc(N2CCC(C(=O)NCCCN3CCc4ccccc4C3)C2)cc1=O
InChIInChI=1S/C22H29N5O2/c1-25-21(28)13-20(14-24-25)27-12-8-19(16-27)22(29)23-9-4-10-26-11-7-17-5-2-3-6-18(17)15-26/h2-3,5-6,13-14,19H,4,7-12,15-16H2,1H3,(H,23,29)
InChIKeyUOZSGIHRNQYJON-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.17
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 91909574) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
PubChem CID91909574
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCn1ncc(N2CCC(C(=O)NCCCN3CCc4ccccc4C3)C2)cc1=O
InChIInChI=1S/C22H29N5O2/c1-25-21(28)13-20(14-24-25)27-12-8-19(16-27)22(29)23-9-4-10-26-11-7-17-5-2-3-6-18(17)15-26/h2-3,5-6,13-14,19H,4,7-12,15-16H2,1H3,(H,23,29)
InChIKeyUOZSGIHRNQYJON-UHFFFAOYSA-N
XLogP1.17
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115704
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53203964
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 53203905
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95115628
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[4-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
CID 160525972
5-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 53204011
N-(3-ethoxypropyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203909
(3S)-N-(3-ethoxypropyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115533
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893390
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(4-methylphenyl)piperidine-4-carboxamide;N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)piperidine-3-carboxamide
CID 158505105
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 163684755
1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide (CID 91909574) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide is Cn1ncc(N2CCC(C(=O)NCCCN3CCc4ccccc4C3)C2)cc1=O.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UOZSGIHRNQYJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-25-21(28)13-20(14-24-25)27-12-8-19(16-27)22(29)23-9-4-10-26-11-7-17-5-2-3-6-18(17)15-26/h2-3,5-6,13-14,19H,4,7-12,15-16H2,1H3,(H,23,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91909574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).