3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

C26H30N6O — CID 3150253

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc12
InChIInChI=1S/C26H30N6O/c1-16-10-11-17(2)22-20(16)14-21(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-13-12-18-8-6-7-9-19(18)15-31/h6-11,14,23H,12-13,15H2,1-5H3,(H,27,33)
InChIKeyKQGAKBTVZAJBNJ-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.03
Rot. Bonds3

About 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3150253) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3150253
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc12
InChIInChI=1S/C26H30N6O/c1-16-10-11-17(2)22-20(16)14-21(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-13-12-18-8-6-7-9-19(18)15-31/h6-11,14,23H,12-13,15H2,1-5H3,(H,27,33)
InChIKeyKQGAKBTVZAJBNJ-UHFFFAOYSA-N
XLogP4.03
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187542
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
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)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607546
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
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1159047
3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40581756
2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110390
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1159040

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3150253) is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)cc12.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is KQGAKBTVZAJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-16-10-11-17(2)22-20(16)14-21(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-13-12-18-8-6-7-9-19(18)15-31/h6-11,14,23H,12-13,15H2,1-5H3,(H,27,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).