1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

C23H27N5O — CID 119150357

IUPAC1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H27N5O/c1-24-23(26-15-22-21-9-4-3-6-17(21)10-12-25-22)27-18-11-13-28(16-18)19-7-5-8-20(14-19)29-2/h3-10,12,14,18H,11,13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyMLKKGMTWXGPFED-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.19
Rot. Bonds5

About 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (PubChem CID 119150357) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
PubChem CID119150357
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCN(c2cccc(OC)c2)C1
InChIInChI=1S/C23H27N5O/c1-24-23(26-15-22-21-9-4-3-6-17(21)10-12-25-22)27-18-11-13-28(16-18)19-7-5-8-20(14-19)29-2/h3-10,12,14,18H,11,13,15-16H2,1-2H3,(H2,24,26,27)
InChIKeyMLKKGMTWXGPFED-UHFFFAOYSA-N
XLogP3.19
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909667
1-(furan-2-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150354
1-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 119150327
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155209
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methylguanidine
CID 109405839
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111925273
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (CID 119150357) is 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is C/N=C(\NCc1nccc2ccccc12)NC1CCN(c2cccc(OC)c2)C1.
What is the InChIKey of 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is MLKKGMTWXGPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-24-23(26-15-22-21-9-4-3-6-17(21)10-12-25-22)27-18-11-13-28(16-18)19-7-5-8-20(14-19)29-2/h3-10,12,14,18H,11,13,15-16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 389.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethyl)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 119150357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).