1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

C22H26N4O2 — CID 127264741

IUPAC1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESCN1CCc2ccc(NC(=O)NCC3CCN(c4ccccc4)C3)cc2C1=O
InChIInChI=1S/C22H26N4O2/c1-25-11-10-17-7-8-18(13-20(17)21(25)27)24-22(28)23-14-16-9-12-26(15-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,28)
InChIKeyJGKYNUCJMZANIF-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.96
Rot. Bonds4

About 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (PubChem CID 127264741) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
PubChem CID127264741
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESCN1CCc2ccc(NC(=O)NCC3CCN(c4ccccc4)C3)cc2C1=O
InChIInChI=1S/C22H26N4O2/c1-25-11-10-17-7-8-18(13-20(17)21(25)27)24-22(28)23-14-16-9-12-26(15-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,28)
InChIKeyJGKYNUCJMZANIF-UHFFFAOYSA-N
XLogP2.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea with MolForge

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Related Compounds

1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 126797189
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 86902514
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
N-ethyl-2-[(1-phenylpyrrolidin-3-yl)methylcarbamoylamino]acetamide
CID 86993830
3-amino-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)cyclopentane-1-carboxamide
CID 119801517
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94572472
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (CID 127264741) is 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is CN1CCc2ccc(NC(=O)NCC3CCN(c4ccccc4)C3)cc2C1=O.
What is the InChIKey of 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The InChIKey is JGKYNUCJMZANIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25-11-10-17-7-8-18(13-20(17)21(25)27)24-22(28)23-14-16-9-12-26(15-16)19-5-3-2-4-6-19/h2-8,13,16H,9-12,14-15H2,1H3,(H2,23,24,28).
What are the key properties of 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 127264741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).