3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone

C17H27N3O — CID 43644139

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(N)cc1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C17H27N3O/c1-12(2)20-11-15(18)9-16(20)17(21)19-8-7-13-5-3-4-6-14(13)10-19/h9,11-14H,3-8,10,18H2,1-2H3
InChIKeyBJGLPOSVOHMWLP-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.30
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 43644139) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID43644139
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cc(N)cc1C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C17H27N3O/c1-12(2)20-11-15(18)9-16(20)17(21)19-8-7-13-5-3-4-6-14(13)10-19/h9,11-14H,3-8,10,18H2,1-2H3
InChIKeyBJGLPOSVOHMWLP-UHFFFAOYSA-N
XLogP3.30
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-amino-1-propan-2-ylpyrrol-2-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103530028
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835088
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114045
(4-amino-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62988095
cyclopentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61309615
4-amino-N-cyclopentyl-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 43643422
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416
5-(3-methylpyrrolidine-1-carbonyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 114612226
(4-amino-1-propan-2-ylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102776897
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
4-amino-N-(2-hydroxycyclohexyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 102631148
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
CID 61103279

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone (CID 43644139) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone is CC(C)n1cc(N)cc1C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is BJGLPOSVOHMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)20-11-15(18)9-16(20)17(21)19-8-7-13-5-3-4-6-14(13)10-19/h9,11-14H,3-8,10,18H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 289.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 43644139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).