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

C23H24N6O2 — CID 651981

IUPACN-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1cccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)c1)C1CCC1
InChIInChI=1S/C23H24N6O2/c30-21(28-12-11-16-5-1-2-6-19(16)14-28)15-29-26-22(25-27-29)18-9-4-10-20(13-18)24-23(31)17-7-3-8-17/h1-2,4-6,9-10,13,17H,3,7-8,11-12,14-15H2,(H,24,31)
InChIKeySRMWEUNAYFMALZ-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.66
Rot. Bonds5

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

N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide (PubChem CID 651981) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide
PubChem CID651981
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1cccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)c1)C1CCC1
InChIInChI=1S/C23H24N6O2/c30-21(28-12-11-16-5-1-2-6-19(16)14-28)15-29-26-22(25-27-29)18-9-4-10-20(13-18)24-23(31)17-7-3-8-17/h1-2,4-6,9-10,13,17H,3,7-8,11-12,14-15H2,(H,24,31)
InChIKeySRMWEUNAYFMALZ-UHFFFAOYSA-N
XLogP2.66
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
CID 1440203
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
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 7278076
N-methyl-2-[5-(2-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
CID 24982892
N-(2,3-Dimethyl-phenyl)-2-[5-(4-pyrrolidin-1-ylmethyl-phenyl)-tetrazol-2-yl]-acetamide
CID 646042
Cyclobutanecarboxylic acid (2-{2-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 646656
2-[5-(2-Amino-phenyl)-tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 858716
N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide
CID 1440215
N-(2-methylphenyl)-2-[5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 1462997

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide (CID 651981) is N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide is O=C(Nc1cccc(-c2nnn(CC(=O)N3CCc4ccccc4C3)n2)c1)C1CCC1.
What is the InChIKey of N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is SRMWEUNAYFMALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c30-21(28-12-11-16-5-1-2-6-19(16)14-28)15-29-26-22(25-27-29)18-9-4-10-20(13-18)24-23(31)17-7-3-8-17/h1-2,4-6,9-10,13,17H,3,7-8,11-12,14-15H2,(H,24,31).
What are the key properties of N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide?
N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 416.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 651981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).