3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C25H38N6O2 — CID 3203257

IUPAC3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C25H38N6O2/c1-8-25(6,7)31-23(27-28-29-31)22(16(2)3)30(10-9-11-32)15-20-14-19-12-17(4)18(5)13-21(19)26-24(20)33/h12-14,16,22,32H,8-11,15H2,1-7H3,(H,26,33)
InChIKeyRVGFLUALERGKLS-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.86
Rot. Bonds10

About 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3203257) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3203257
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C25H38N6O2/c1-8-25(6,7)31-23(27-28-29-31)22(16(2)3)30(10-9-11-32)15-20-14-19-12-17(4)18(5)13-21(19)26-24(20)33/h12-14,16,22,32H,8-11,15H2,1-7H3,(H,26,33)
InChIKeyRVGFLUALERGKLS-UHFFFAOYSA-N
XLogP3.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203603
6,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203214
6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436554
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204216
6-ethoxy-3-[[2-hydroxyethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3204357
3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203216
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203251
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436615
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203600
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 7383262
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436525
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204213

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3203257) is 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is RVGFLUALERGKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-8-25(6,7)31-23(27-28-29-31)22(16(2)3)30(10-9-11-32)15-20-14-19-12-17(4)18(5)13-21(19)26-24(20)33/h12-14,16,22,32H,8-11,15H2,1-7H3,(H,26,33).
What are the key properties of 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 454.62 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).