3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C26H32N6O — CID 3199238

IUPAC3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C26H32N6O/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(16-19-10-8-7-9-11-19)17-21-15-20-13-12-18(2)14-22(20)27-25(21)33/h7-15,23H,6,16-17H2,1-5H3,(H,27,33)
InChIKeyHQUXGUNHKNIBID-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.73
Rot. Bonds7

About 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3199238) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3199238
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C26H32N6O/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(16-19-10-8-7-9-11-19)17-21-15-20-13-12-18(2)14-22(20)27-25(21)33/h7-15,23H,6,16-17H2,1-5H3,(H,27,33)
InChIKeyHQUXGUNHKNIBID-UHFFFAOYSA-N
XLogP4.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199248
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
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-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]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1464982
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199836
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199486

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3199238) is 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is HQUXGUNHKNIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-6-23(24-28-29-30-32(24)26(3,4)5)31(16-19-10-8-7-9-11-19)17-21-15-20-13-12-18(2)14-22(20)27-25(21)33/h7-15,23H,6,16-17H2,1-5H3,(H,27,33).
What are the key properties of 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 444.58 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3199238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).