N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide

C23H26N6O2 — CID 1440203

IUPACN-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C23H26N6O2/c1-16(2)13-21(30)24-20-10-6-5-9-19(20)23-25-27-29(26-23)15-22(31)28-12-11-17-7-3-4-8-18(17)14-28/h3-10,16H,11-15H2,1-2H3,(H,24,30)
InChIKeyLPJKJHAPLGLOCV-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide

N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide (PubChem CID 1440203) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
PubChem CID1440203
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C23H26N6O2/c1-16(2)13-21(30)24-20-10-6-5-9-19(20)23-25-27-29(26-23)15-22(31)28-12-11-17-7-3-4-8-18(17)14-28/h3-10,16H,11-15H2,1-2H3,(H,24,30)
InChIKeyLPJKJHAPLGLOCV-UHFFFAOYSA-N
XLogP2.91
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclobutanecarboxylic acid (3-{2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 651981
N-(2,6-Dimethyl-phenyl)-2-[5-(4-morpholin-4-yl-phenyl)-tetrazol-2-yl]-acetamide
CID 645326
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(4-morpholin-4-ylmethyl-phenyl)-tetrazol-2-yl]-ethanone
CID 646381
Cyclopropanecarboxylic acid [2-(2-cyclohexylcarbamoylmethyl-2H-tetrazol-5-yl)-phenyl]-amide
CID 647142
N-(2-{2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-propionamide
CID 650750
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 863239
2-[5-(2-fluorophenyl)-2-tetrazolyl]-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 1143706
1-(4-fluorophenyl)-4-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperazine
CID 1264121
N-(2,6-dimethylphenyl)-2-[5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 1462999
N-(tert-Butylcarbamoyl-methyl)-2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-N-(5,6,7,8-tetrahydro-naphthalen-1-yl)-acetamide
CID 3190063
N-tert-Butyl-2-[{2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amino]-butyramide
CID 3190066
4-{4-[2-(5-Phenyl-tetrazol-2-yl)-acetylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 6603560

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide (CID 1440203) is N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide?
The InChIKey is LPJKJHAPLGLOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16(2)13-21(30)24-20-10-6-5-9-19(20)23-25-27-29(26-23)15-22(31)28-12-11-17-7-3-4-8-18(17)14-28/h3-10,16H,11-15H2,1-2H3,(H,24,30).
What are the key properties of N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide?
N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide has a molecular weight of 418.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 1440203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).