N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C22H32N6 — CID 111741096

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H32N6/c1-17(27-10-8-18-6-4-5-7-19(18)15-27)12-24-22(23-2)28-11-9-20(16-28)21-13-25-26(3)14-21/h4-7,13-14,17,20H,8-12,15-16H2,1-3H3,(H,23,24)
InChIKeyNPAGCXJSSHZZCI-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.23
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741096) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111741096
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C22H32N6/c1-17(27-10-8-18-6-4-5-7-19(18)15-27)12-24-22(23-2)28-11-9-20(16-28)21-13-25-26(3)14-21/h4-7,13-14,17,20H,8-12,15-16H2,1-3H3,(H,23,24)
InChIKeyNPAGCXJSSHZZCI-UHFFFAOYSA-N
XLogP2.23
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111742300
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743069
N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111722735
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726338
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743091
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740488
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742627
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740938
N'-methyl-N-(2-methyl-3-phenylmethoxypropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742338
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740937
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742294

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741096) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is NPAGCXJSSHZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-17(27-10-8-18-6-4-5-7-19(18)15-27)12-24-22(23-2)28-11-9-20(16-28)21-13-25-26(3)14-21/h4-7,13-14,17,20H,8-12,15-16H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 380.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).