4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline

C19H18N6O — CID 67446413

IUPAC4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESc1ccc2c(OCC3CCCN3c3ncnc4nc[nH]c34)cncc2c1
InChIInChI=1S/C19H18N6O/c1-2-6-15-13(4-1)8-20-9-16(15)26-10-14-5-3-7-25(14)19-17-18(22-11-21-17)23-12-24-19/h1-2,4,6,8-9,11-12,14H,3,5,7,10H2,(H,21,22,23,24)
InChIKeyJDGSTFMPOORWTI-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.95
Rot. Bonds4

About 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline

4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline (PubChem CID 67446413) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
PubChem CID67446413
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESc1ccc2c(OCC3CCCN3c3ncnc4nc[nH]c34)cncc2c1
InChIInChI=1S/C19H18N6O/c1-2-6-15-13(4-1)8-20-9-16(15)26-10-14-5-3-7-25(14)19-17-18(22-11-21-17)23-12-24-19/h1-2,4,6,8-9,11-12,14H,3,5,7,10H2,(H,21,22,23,24)
InChIKeyJDGSTFMPOORWTI-UHFFFAOYSA-N
XLogP2.95
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
CID 135284983
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 67446046
2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole
CID 58483839
8-bromo-6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67445637
6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 67314760
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
6-[(2R)-2-[[7-(3-propan-2-yloxypyrrolidin-1-yl)naphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 118084731

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The IUPAC name of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline (CID 67446413) is 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline.
What is the SMILES notation for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The canonical SMILES for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline is c1ccc2c(OCC3CCCN3c3ncnc4nc[nH]c34)cncc2c1.
What is the InChIKey of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The InChIKey is JDGSTFMPOORWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-2-6-15-13(4-1)8-20-9-16(15)26-10-14-5-3-7-25(14)19-17-18(22-11-21-17)23-12-24-19/h1-2,4,6,8-9,11-12,14H,3,5,7,10H2,(H,21,22,23,24).
What are the key properties of 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline has a molecular weight of 346.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline is sourced from PubChem (CID 67446413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).