3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C27H34N6O — CID 3200727

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H34N6O/c1-7-24(25-29-30-31-33(25)27(4,5)6)32(16-20-11-8-18(2)9-12-20)17-22-15-21-14-19(3)10-13-23(21)28-26(22)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)
InChIKeyWCVCDRJOARQISK-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.04
Rot. Bonds7

About 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200727) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3200727
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C27H34N6O/c1-7-24(25-29-30-31-33(25)27(4,5)6)32(16-20-11-8-18(2)9-12-20)17-22-15-21-14-19(3)10-13-23(21)28-26(22)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)
InChIKeyWCVCDRJOARQISK-UHFFFAOYSA-N
XLogP5.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3204505
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241
3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199248
ethyl 2-[5-[1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methylphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200844
3-[[(4-methoxyphenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199249
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200841
3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200727) is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is WCVCDRJOARQISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-7-24(25-29-30-31-33(25)27(4,5)6)32(16-20-11-8-18(2)9-12-20)17-22-15-21-14-19(3)10-13-23(21)28-26(22)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).