1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline

C14H13N5 — CID 114401911

IUPAC1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CCNC2c1nc2ncncc2[nH]1
InChIInChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-6-16-12(10)14-18-11-7-15-8-17-13(11)19-14/h1-4,7-8,12,16H,5-6H2,(H,15,17,18,19)
InChIKeyNAIIWCSPFDYPHO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.59
Rot. Bonds1

About 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline

1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 114401911) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID114401911
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CCNC2c1nc2ncncc2[nH]1
InChIInChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-6-16-12(10)14-18-11-7-15-8-17-13(11)19-14/h1-4,7-8,12,16H,5-6H2,(H,15,17,18,19)
InChIKeyNAIIWCSPFDYPHO-UHFFFAOYSA-N
XLogP1.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
CID 114401935
3-(7H-purin-8-yl)-1,2,3,4-tetrahydroquinoline
CID 106902586
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
CID 114402597
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazo[4,5-b]pyridine
CID 62719628
1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]isoquinoline
CID 54756531
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462
1-(1,2,4-triazin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 143186331
1-[6-(trifluoromethyl)-3-pyridinyl]-1,2,3,4-tetrahydroisoquinoline
CID 59536278
2-(7H-purin-8-yl)cyclopentan-1-amine
CID 114402064
1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 62720718
6-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinoline
CID 81228390
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-imidazo[4,5-b]pyridine
CID 66394584

Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline (CID 114401911) is 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CCNC2c1nc2ncncc2[nH]1.
What is the InChIKey of 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NAIIWCSPFDYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-6-16-12(10)14-18-11-7-15-8-17-13(11)19-14/h1-4,7-8,12,16H,5-6H2,(H,15,17,18,19).
What are the key properties of 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 251.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 114401911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).