2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H22N6O2 — CID 126790205

IUPAC2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C21H22N6O2/c1-13(28)27-12-16-5-3-2-4-15(16)10-18(27)21(29)23-17-8-6-14(7-9-17)20-24-19(11-22)25-26-20/h2-9,18H,10-12,22H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyYZODECXKWJDXFP-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.84
Rot. Bonds4

About 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126790205) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID126790205
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C21H22N6O2/c1-13(28)27-12-16-5-3-2-4-15(16)10-18(27)21(29)23-17-8-6-14(7-9-17)20-24-19(11-22)25-26-20/h2-9,18H,10-12,22H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyYZODECXKWJDXFP-UHFFFAOYSA-N
XLogP1.84
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 120566669
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 126791872
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 120566639
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 120567006
(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95382619
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122081209

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126790205) is 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YZODECXKWJDXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13(28)27-12-16-5-3-2-4-15(16)10-18(27)21(29)23-17-8-6-14(7-9-17)20-24-19(11-22)25-26-20/h2-9,18H,10-12,22H2,1H3,(H,23,29)(H,24,25,26).
What are the key properties of 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126790205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).