2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

C27H31N3O — CID 11811727

IUPAC2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cccc1C1C(CN2CCCCC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O/c1-28-16-10-15-25(28)26-24(20-29-17-8-3-9-18-29)22-13-6-7-14-23(22)27(31)30(26)19-21-11-4-2-5-12-21/h2,4-7,10-16,24,26H,3,8-9,17-20H2,1H3
InChIKeyAFPYQZKLOCIAMR-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.99
Rot. Bonds5

About 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 11811727) has the molecular formula C27H31N3O and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID11811727
Molecular FormulaC27H31N3O
Molecular Weight413.56 g/mol
Exact Mass413.25
IUPAC Name2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cccc1C1C(CN2CCCCC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O/c1-28-16-10-15-25(28)26-24(20-29-17-8-3-9-18-29)22-13-6-7-14-23(22)27(31)30(26)19-21-11-4-2-5-12-21/h2,4-7,10-16,24,26H,3,8-9,17-20H2,1H3
InChIKeyAFPYQZKLOCIAMR-UHFFFAOYSA-N
XLogP4.99
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one
CID 12017741
(3S,4R)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-(1-methylpyrrol-2-yl)-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
CID 11271070
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine
CID 12017755
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
CID 123137184
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
1-benzylazepane
CID 10954328
2-benzyl-1,1-dichloro-1a,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 101083792
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 11811727) is 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is Cn1cccc1C1C(CN2CCCCC2)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is AFPYQZKLOCIAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-28-16-10-15-25(28)26-24(20-29-17-8-3-9-18-29)22-13-6-7-14-23(22)27(31)30(26)19-21-11-4-2-5-12-21/h2,4-7,10-16,24,26H,3,8-9,17-20H2,1H3.
What are the key properties of 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 413.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11811727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).