1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H25N5 — CID 111909667

IUPAC1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H25N5/c1-23-22(25-15-21-20-10-6-5-7-17(20)11-13-24-21)26-18-12-14-27(16-18)19-8-3-2-4-9-19/h2-11,13,18H,12,14-16H2,1H3,(H2,23,25,26)
InChIKeySVTLDZTVMQJQJG-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.18
Rot. Bonds4

About 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909667) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909667
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC Name1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1nccc2ccccc12)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H25N5/c1-23-22(25-15-21-20-10-6-5-7-17(20)11-13-24-21)26-18-12-14-27(16-18)19-8-3-2-4-9-19/h2-11,13,18H,12,14-16H2,1H3,(H2,23,25,26)
InChIKeySVTLDZTVMQJQJG-UHFFFAOYSA-N
XLogP3.18
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[1-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 119150357
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 119149785
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910000
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 119132732
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909667) is 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1nccc2ccccc12)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is SVTLDZTVMQJQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-23-22(25-15-21-20-10-6-5-7-17(20)11-13-24-21)26-18-12-14-27(16-18)19-8-3-2-4-9-19/h2-11,13,18H,12,14-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 359.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).