3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C23H34N6O2 — CID 23829509

IUPAC3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)CC)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C23H34N6O2/c1-7-19(21-25-26-27-29(21)23(5,6)8-2)28(9-10-30)14-18-13-17-12-15(3)11-16(4)20(17)24-22(18)31/h11-13,19,30H,7-10,14H2,1-6H3,(H,24,31)
InChIKeySVXUSYWSAIBALC-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.22
Rot. Bonds9

About 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 23829509) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID23829509
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)CC)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C23H34N6O2/c1-7-19(21-25-26-27-29(21)23(5,6)8-2)28(9-10-30)14-18-13-17-12-15(3)11-16(4)20(17)24-22(18)31/h11-13,19,30H,7-10,14H2,1-6H3,(H,24,31)
InChIKeySVXUSYWSAIBALC-UHFFFAOYSA-N
XLogP3.22
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl-[2-(3-methylphenyl)ethyl]amino]methyl]-1H-quinolin-2-one
CID 3201229
6,8-dimethyl-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465418
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-morpholin-4-ylethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 51625369
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899755
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204216
3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204306
3-[[3-hydroxypropyl-[1-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3213046
3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203603
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 7383262
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199836
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203600

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 23829509) is 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)CC)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is SVXUSYWSAIBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-7-19(21-25-26-27-29(21)23(5,6)8-2)28(9-10-30)14-18-13-17-12-15(3)11-16(4)20(17)24-22(18)31/h11-13,19,30H,7-10,14H2,1-6H3,(H,24,31).
What are the key properties of 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 426.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 23829509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).