(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone

C16H19N3O — CID 114522696

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3cccc(N)c3C2)n1C
InChIInChI=1S/C16H19N3O/c1-11-6-7-15(18(11)2)16(20)19-9-8-12-4-3-5-14(17)13(12)10-19/h3-7H,8-10,17H2,1-2H3
InChIKeyYCKHXLUBKKZNNJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.11
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone (PubChem CID 114522696) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
PubChem CID114522696
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3cccc(N)c3C2)n1C
InChIInChI=1S/C16H19N3O/c1-11-6-7-15(18(11)2)16(20)19-9-8-12-4-3-5-14(17)13(12)10-19/h3-7H,8-10,17H2,1-2H3
InChIKeyYCKHXLUBKKZNNJ-UHFFFAOYSA-N
XLogP2.11
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-fluorophenyl)methanone
CID 107956315
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone (CID 114522696) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone is Cc1ccc(C(=O)N2CCc3cccc(N)c3C2)n1C.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone?
The InChIKey is YCKHXLUBKKZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-6-7-15(18(11)2)16(20)19-9-8-12-4-3-5-14(17)13(12)10-19/h3-7H,8-10,17H2,1-2H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone has a molecular weight of 269.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone is sourced from PubChem (CID 114522696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).