methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H18N6O3 — CID 166337521

IUPACmethyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C17H18N6O3/c1-26-15(25)13-6-10-4-2-3-5-11(10)8-22(13)9-12-7-14(24)23-17(19-12)20-16(18)21-23/h2-5,7,13H,6,8-9H2,1H3,(H3,18,19,20,21)/t13-/m1/s1
InChIKeySZVWILUQLJPRBL-CYBMUJFWSA-N
MW354.37 g/mol
LogP0.10
Rot. Bonds3

About methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337521) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337521
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Namemethyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C17H18N6O3/c1-26-15(25)13-6-10-4-2-3-5-11(10)8-22(13)9-12-7-14(24)23-17(19-12)20-16(18)21-23/h2-5,7,13H,6,8-9H2,1H3,(H3,18,19,20,21)/t13-/m1/s1
InChIKeySZVWILUQLJPRBL-CYBMUJFWSA-N
XLogP0.10
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-amino-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167792894
2-amino-5-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167960192
methyl (3S)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758280
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 167985421
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl 2-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112799975
methyl (3S)-2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8591019
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
methyl (2R)-1-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidine-2-carboxylate
CID 115537833
methyl (3R)-2-[2-(benzylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758604
methyl 2-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769331
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337521) is methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.
What is the InChIKey of methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is SZVWILUQLJPRBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-26-15(25)13-6-10-4-2-3-5-11(10)8-22(13)9-12-7-14(24)23-17(19-12)20-16(18)21-23/h2-5,7,13H,6,8-9H2,1H3,(H3,18,19,20,21)/t13-/m1/s1.
What are the key properties of methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).