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

C16H17N7O2 — CID 167985421

IUPAC2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C16H17N7O2/c17-14(25)13-11-4-2-1-3-9(11)5-6-22(13)8-10-7-12(24)23-16(19-10)20-15(18)21-23/h1-4,7,13H,5-6,8H2,(H2,17,25)(H3,18,19,20,21)
InChIKeyXCPYGYUIBOHGKN-UHFFFAOYSA-N
MW339.36 g/mol
LogP-0.42
Rot. Bonds3

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

2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 167985421) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID167985421
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C16H17N7O2/c17-14(25)13-11-4-2-1-3-9(11)5-6-22(13)8-10-7-12(24)23-16(19-10)20-15(18)21-23/h1-4,7,13H,5-6,8H2,(H2,17,25)(H3,18,19,20,21)
InChIKeyXCPYGYUIBOHGKN-UHFFFAOYSA-N
XLogP-0.42
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide 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
(1R)-2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95980856
2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232418
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
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
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173081049
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
(1R)-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95618047
(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95303271
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 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) is 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccccc2CCN1Cc1cc(=O)n2[nH]c(N)nc2n1.
What is the InChIKey of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is XCPYGYUIBOHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c17-14(25)13-11-4-2-1-3-9(11)5-6-22(13)8-10-7-12(24)23-16(19-10)20-15(18)21-23/h1-4,7,13H,5-6,8H2,(H2,17,25)(H3,18,19,20,21).
What are the key properties of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 339.36 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 167985421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).