3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

C26H30N6O — CID 3150036

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc2c1
InChIInChI=1S/C26H30N6O/c1-5-17-12-13-21-19(15-17)16-20(25(33)27-21)23(24-28-29-30-32(24)26(2,3)4)31-14-8-10-18-9-6-7-11-22(18)31/h6-7,9,11-13,15-16,23H,5,8,10,14H2,1-4H3,(H,27,33)
InChIKeyJULZDCKOTCEGKN-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.37
Rot. Bonds4

About 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3150036) 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]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID3150036
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]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc2c1
InChIInChI=1S/C26H30N6O/c1-5-17-12-13-21-19(15-17)16-20(25(33)27-21)23(24-28-29-30-32(24)26(2,3)4)31-14-8-10-18-9-6-7-11-22(18)31/h6-7,9,11-13,15-16,23H,5,8,10,14H2,1-4H3,(H,27,33)
InChIKeyJULZDCKOTCEGKN-UHFFFAOYSA-N
XLogP4.37
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

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-[(S)-3,4-dihydro-2H-quinolin-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586976
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1157894
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183457
3-[3,4-dihydro-2H-quinolin-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3183257
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150308
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 23231994
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-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150023
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
3-[(S)-2,3-dihydroindol-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586984

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 3150036) is 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc2c1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is JULZDCKOTCEGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-5-17-12-13-21-19(15-17)16-20(25(33)27-21)23(24-28-29-30-32(24)26(2,3)4)31-14-8-10-18-9-6-7-11-22(18)31/h6-7,9,11-13,15-16,23H,5,8,10,14H2,1-4H3,(H,27,33).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.37, 4 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]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).