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

C23H29N7O2 — CID 58514393

IUPAC4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESNCCCC(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C23H29N7O2/c24-10-2-7-22(31)28-13-9-17-4-1-6-20(19(17)14-28)32-15-18-5-3-12-29(18)21-8-11-25-23-26-16-27-30(21)23/h1,4,6,8,11,16,18H,2-3,5,7,9-10,12-15,24H2/t18-/m1/s1
InChIKeyMYQHTGKPOOCBKU-GOSISDBHSA-N
MW435.53 g/mol
LogP1.80
Rot. Bonds7

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

4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 58514393) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID58514393
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESNCCCC(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C23H29N7O2/c24-10-2-7-22(31)28-13-9-17-4-1-6-20(19(17)14-28)32-15-18-5-3-12-29(18)21-8-11-25-23-26-16-27-30(21)23/h1,4,6,8,11,16,18H,2-3,5,7,9-10,12-15,24H2/t18-/m1/s1
InChIKeyMYQHTGKPOOCBKU-GOSISDBHSA-N
XLogP1.80
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 58514393) is 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is NCCCC(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1.
What is the InChIKey of 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is MYQHTGKPOOCBKU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N7O2/c24-10-2-7-22(31)28-13-9-17-4-1-6-20(19(17)14-28)32-15-18-5-3-12-29(18)21-8-11-25-23-26-16-27-30(21)23/h1,4,6,8,11,16,18H,2-3,5,7,9-10,12-15,24H2/t18-/m1/s1.
What are the key properties of 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 435.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 58514393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).