1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C29H31FN4 — CID 69151582

IUPAC1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(NC=C3CN=Cc4ccc(-c5ccc(F)cc5)cc43)cc2)C1
InChIInChI=1S/C29H31FN4/c1-33(2)28-13-14-34(20-28)19-21-3-11-27(12-4-21)32-18-25-17-31-16-24-6-5-23(15-29(24)25)22-7-9-26(30)10-8-22/h3-12,15-16,18,28,32H,13-14,17,19-20H2,1-2H3
InChIKeyCOQPHXBAOVKDPS-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.51
Rot. Bonds6

About 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 69151582) has the molecular formula C29H31FN4 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID69151582
Molecular FormulaC29H31FN4
Molecular Weight454.59 g/mol
Exact Mass454.25
IUPAC Name1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(NC=C3CN=Cc4ccc(-c5ccc(F)cc5)cc43)cc2)C1
InChIInChI=1S/C29H31FN4/c1-33(2)28-13-14-34(20-28)19-21-3-11-27(12-4-21)32-18-25-17-31-16-24-6-5-23(15-29(24)25)22-7-9-26(30)10-8-22/h3-12,15-16,18,28,32H,13-14,17,19-20H2,1-2H3
InChIKeyCOQPHXBAOVKDPS-UHFFFAOYSA-N
XLogP5.51
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Related Compounds

N,N-dimethyl-1-[[4-(2-methylpyrimidin-5-yl)phenyl]methyl]pyrrolidin-3-amine
CID 11695061
N-[3-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]acetamide
CID 58590945
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
N,N-dimethyl-1-[[4-(2-phenylmethoxyphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11696722
1-[(4-tert-butylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77453260
2,4-difluoro-N-methyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6737319
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706473
N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
CID 68790367
N,N-dimethyl-1-[[4-(2-phenylsulfanylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11545551
1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 11674361
(3R)-N-ethyl-1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine
CID 59641914
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 69151582) is 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(Cc2ccc(NC=C3CN=Cc4ccc(-c5ccc(F)cc5)cc43)cc2)C1.
What is the InChIKey of 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is COQPHXBAOVKDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4/c1-33(2)28-13-14-34(20-28)19-21-3-11-27(12-4-21)32-18-25-17-31-16-24-6-5-23(15-29(24)25)22-7-9-26(30)10-8-22/h3-12,15-16,18,28,32H,13-14,17,19-20H2,1-2H3.
What are the key properties of 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 454.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[6-(4-fluorophenyl)-3H-isoquinolin-4-ylidene]methylamino]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 69151582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).