8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline

C19H22N6O — CID 67445125

IUPAC8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCN3c3ncnc4nc[nH]c34)c1)CNCC2
InChIInChI=1S/C19H22N6O/c1-3-13-6-7-20-9-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5,11-12,14,20H,2,4,6-10H2,(H,21,22,23,24)
InChIKeyIRUZSSRSWQNBOE-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.05
Rot. Bonds4

About 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline

8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 67445125) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID67445125
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(c(OCC3CCCN3c3ncnc4nc[nH]c34)c1)CNCC2
InChIInChI=1S/C19H22N6O/c1-3-13-6-7-20-9-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5,11-12,14,20H,2,4,6-10H2,(H,21,22,23,24)
InChIKeyIRUZSSRSWQNBOE-UHFFFAOYSA-N
XLogP2.05
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 67445125) is 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline is c1cc2c(c(OCC3CCCN3c3ncnc4nc[nH]c34)c1)CNCC2.
What is the InChIKey of 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IRUZSSRSWQNBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-13-6-7-20-9-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5,11-12,14,20H,2,4,6-10H2,(H,21,22,23,24).
What are the key properties of 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline?
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 350.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 67445125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).