5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline

C19H18N6O — CID 44554434

IUPAC5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESc1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccncc2c1
InChIInChI=1S/C19H18N6O/c1-3-13-9-20-7-6-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5-7,9,11-12,14H,2,4,8,10H2,(H,21,22,23,24)/t14-/m1/s1
InChIKeyQPVQIYYFNNDMOE-CQSZACIVSA-N
MW346.39 g/mol
LogP2.95
Rot. Bonds4

About 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline

5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline (PubChem CID 44554434) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
PubChem CID44554434
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
SMILESc1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccncc2c1
InChIInChI=1S/C19H18N6O/c1-3-13-9-20-7-6-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5-7,9,11-12,14H,2,4,8,10H2,(H,21,22,23,24)/t14-/m1/s1
InChIKeyQPVQIYYFNNDMOE-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The IUPAC name of 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline (CID 44554434) is 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline.
What is the SMILES notation for 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The canonical SMILES for 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline is c1cc(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2ccncc2c1.
What is the InChIKey of 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
The InChIKey is QPVQIYYFNNDMOE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N6O/c1-3-13-9-20-7-6-15(13)16(5-1)26-10-14-4-2-8-25(14)19-17-18(22-11-21-17)23-12-24-19/h1,3,5-7,9,11-12,14H,2,4,8,10H2,(H,21,22,23,24)/t14-/m1/s1.
What are the key properties of 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline?
5-[[(2R)-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 5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline is sourced from PubChem (CID 44554434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).