3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C27H32N6O — CID 3183101

IUPAC3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C27H32N6O/c1-6-27(4,5)33-25(29-30-31-33)24(32-12-11-19-9-7-8-10-20(19)16-32)22-15-21-13-17(2)18(3)14-23(21)28-26(22)34/h7-10,13-15,24H,6,11-12,16H2,1-5H3,(H,28,34)
InChIKeyPWDNPHSTKGXZJT-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.42
Rot. Bonds5

About 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3183101) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3183101
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C27H32N6O/c1-6-27(4,5)33-25(29-30-31-33)24(32-12-11-19-9-7-8-10-20(19)16-32)22-15-21-13-17(2)18(3)14-23(21)28-26(22)34/h7-10,13-15,24H,6,11-12,16H2,1-5H3,(H,28,34)
InChIKeyPWDNPHSTKGXZJT-UHFFFAOYSA-N
XLogP4.42
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161273
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158592
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159303
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159423
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150308
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150253
7-[(R)-2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551337
3-[(R)-2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157666
3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159441
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3183101) is 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is PWDNPHSTKGXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-6-27(4,5)33-25(29-30-31-33)24(32-12-11-19-9-7-8-10-20(19)16-32)22-15-21-13-17(2)18(3)14-23(21)28-26(22)34/h7-10,13-15,24H,6,11-12,16H2,1-5H3,(H,28,34).
What are the key properties of 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3183101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).