2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C17H21N3 — CID 79923607

IUPAC2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cc(N2CCCN3CCCC3C2)c2ccncc2c1
InChIInChI=1S/C17H21N3/c1-4-14-12-18-8-7-16(14)17(6-1)20-11-3-10-19-9-2-5-15(19)13-20/h1,4,6-8,12,15H,2-3,5,9-11,13H2
InChIKeyKYWQOJIAXSPHDK-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.91
Rot. Bonds1

About 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79923607) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79923607
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cc(N2CCCN3CCCC3C2)c2ccncc2c1
InChIInChI=1S/C17H21N3/c1-4-14-12-18-8-7-16(14)17(6-1)20-11-3-10-19-9-2-5-15(19)13-20/h1,4,6-8,12,15H,2-3,5,9-11,13H2
InChIKeyKYWQOJIAXSPHDK-UHFFFAOYSA-N
XLogP2.91
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

5-pyrrolidin-1-ylisoquinoline
CID 82582558
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridin-3-amine
CID 79940469
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-amine
CID 90205773
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
5-(3-tert-butylpiperazin-1-yl)isoquinoline
CID 64924272
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinolin-8-amine
CID 63150967
4-[3-(azepan-1-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 133470685
2-quinolin-5-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915081
N-[(1-isoquinolin-5-ylpyrrolidin-3-yl)methyl]-2-methylpropan-1-amine
CID 62512922

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79923607) is 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1cc(N2CCCN3CCCC3C2)c2ccncc2c1.
What is the InChIKey of 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KYWQOJIAXSPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-4-14-12-18-8-7-16(14)17(6-1)20-11-3-10-19-9-2-5-15(19)13-20/h1,4,6-8,12,15H,2-3,5,9-11,13H2.
What are the key properties of 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 267.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79923607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).