3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine

C22H29N7O — CID 58514373

IUPAC3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine
SMILESNCCCN1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C22H29N7O/c23-9-3-11-27-13-8-17-4-1-6-20(19(17)14-27)30-15-18-5-2-12-28(18)21-7-10-24-22-25-16-26-29(21)22/h1,4,6-7,10,16,18H,2-3,5,8-9,11-15,23H2/t18-/m1/s1
InChIKeyPQMCFAPJYTUJMU-GOSISDBHSA-N
MW407.52 g/mol
LogP1.88
Rot. Bonds7

About 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine

3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine (PubChem CID 58514373) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine
PubChem CID58514373
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine
SMILESNCCCN1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C22H29N7O/c23-9-3-11-27-13-8-17-4-1-6-20(19(17)14-27)30-15-18-5-2-12-28(18)21-7-10-24-22-25-16-26-29(21)22/h1,4,6-7,10,16,18H,2-3,5,8-9,11-15,23H2/t18-/m1/s1
InChIKeyPQMCFAPJYTUJMU-GOSISDBHSA-N
XLogP1.88
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine?
The IUPAC name of 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine (CID 58514373) is 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine?
The canonical SMILES for 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine is NCCCN1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1.
What is the InChIKey of 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine?
The InChIKey is PQMCFAPJYTUJMU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N7O/c23-9-3-11-27-13-8-17-4-1-6-20(19(17)14-27)30-15-18-5-2-12-28(18)21-7-10-24-22-25-16-26-29(21)22/h1,4,6-7,10,16,18H,2-3,5,8-9,11-15,23H2/t18-/m1/s1.
What are the key properties of 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine?
3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine has a molecular weight of 407.52 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine is sourced from PubChem (CID 58514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).