2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C18H27N3 — CID 63151684

IUPAC2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)CCNC2CN1CCCN2CCCC2C1
InChIInChI=1S/C18H27N3/c1-2-7-17-15(5-1)8-9-19-18(17)14-20-10-4-12-21-11-3-6-16(21)13-20/h1-2,5,7,16,18-19H,3-4,6,8-14H2
InChIKeyXSKKYRVLVGAPHB-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.04
Rot. Bonds2

About 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 63151684) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID63151684
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(c1)CCNC2CN1CCCN2CCCC2C1
InChIInChI=1S/C18H27N3/c1-2-7-17-15(5-1)8-9-19-18(17)14-20-10-4-12-21-11-3-6-16(21)13-20/h1-2,5,7,16,18-19H,3-4,6,8-14H2
InChIKeyXSKKYRVLVGAPHB-UHFFFAOYSA-N
XLogP2.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371468
1-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114410800
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 82752757
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 78986460
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929794
2-(2,3-dihydro-1H-indol-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 80567993
N,N,4-trimethyl-1-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyrrolidin-3-amine
CID 81464017
1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114284715
1-[10-(1,2,3,4-tetrahydroisoquinolin-1-yl)decyl]-1,2,3,4-tetrahydroisoquinoline
CID 20976200
1-(cyclopropylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 64905082
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 63151684) is 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1ccc2c(c1)CCNC2CN1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XSKKYRVLVGAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-7-17-15(5-1)8-9-19-18(17)14-20-10-4-12-21-11-3-6-16(21)13-20/h1-2,5,7,16,18-19H,3-4,6,8-14H2.
What are the key properties of 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 285.43 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 63151684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).