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

C26H30N6O — CID 3187542

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc12
InChIInChI=1S/C26H30N6O/c1-16-12-13-17(2)22-19(16)15-20(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-14-8-10-18-9-6-7-11-21(18)31/h6-7,9,11-13,15,23H,8,10,14H2,1-5H3,(H,27,33)
InChIKeyUIEXFEKKEDZDBL-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.43
Rot. Bonds3

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

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187542) 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-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID3187542
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc12
InChIInChI=1S/C26H30N6O/c1-16-12-13-17(2)22-19(16)15-20(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-14-8-10-18-9-6-7-11-21(18)31/h6-7,9,11-13,15,23H,8,10,14H2,1-5H3,(H,27,33)
InChIKeyUIEXFEKKEDZDBL-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150253
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-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3150036
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182855
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6550911
3-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157698
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182522
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3187798
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187542) is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc12.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is UIEXFEKKEDZDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-16-12-13-17(2)22-19(16)15-20(25(33)27-22)23(24-28-29-30-32(24)26(3,4)5)31-14-8-10-18-9-6-7-11-21(18)31/h6-7,9,11-13,15,23H,8,10,14H2,1-5H3,(H,27,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.43, 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-2H-quinolin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).