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

C24H36N6O2 — CID 650517

IUPAC3-[[3-hydroxypropyl-[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(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C24H36N6O2/c1-7-20(22-26-27-28-30(22)24(5,6)8-2)29(10-9-11-31)15-19-14-18-13-16(3)12-17(4)21(18)25-23(19)32/h12-14,20,31H,7-11,15H2,1-6H3,(H,25,32)
InChIKeyKIZHVHZKNYXRBU-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.61
Rot. Bonds10

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

3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 650517) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID650517
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name3-[[3-hydroxypropyl-[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(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C24H36N6O2/c1-7-20(22-26-27-28-30(22)24(5,6)8-2)29(10-9-11-31)15-19-14-18-13-16(3)12-17(4)21(18)25-23(19)32/h12-14,20,31H,7-11,15H2,1-6H3,(H,25,32)
InChIKeyKIZHVHZKNYXRBU-UHFFFAOYSA-N
XLogP3.61
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 650517) is 3-[[3-hydroxypropyl-[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-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-hydroxypropyl-[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(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is KIZHVHZKNYXRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-7-20(22-26-27-28-30(22)24(5,6)8-2)29(10-9-11-31)15-19-14-18-13-16(3)12-17(4)21(18)25-23(19)32/h12-14,20,31H,7-11,15H2,1-6H3,(H,25,32).
What are the key properties of 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 440.59 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 650517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).