3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C24H34N6O3 — CID 3199955

IUPAC3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C24H34N6O3/c1-5-22(23-26-27-28-30(23)8-10-32-4)29(15-19-7-6-9-33-19)14-18-13-20-17(3)11-16(2)12-21(20)25-24(18)31/h11-13,19,22H,5-10,14-15H2,1-4H3,(H,25,31)
InChIKeyZXHQXEOCQHRWJK-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.91
Rot. Bonds10

About 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3199955) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3199955
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C24H34N6O3/c1-5-22(23-26-27-28-30(23)8-10-32-4)29(15-19-7-6-9-33-19)14-18-13-20-17(3)11-16(2)12-21(20)25-24(18)31/h11-13,19,22H,5-10,14-15H2,1-4H3,(H,25,31)
InChIKeyZXHQXEOCQHRWJK-UHFFFAOYSA-N
XLogP2.91
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3199955) is 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)CC1CCCO1.
What is the InChIKey of 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZXHQXEOCQHRWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-5-22(23-26-27-28-30(23)8-10-32-4)29(15-19-7-6-9-33-19)14-18-13-20-17(3)11-16(2)12-21(20)25-24(18)31/h11-13,19,22H,5-10,14-15H2,1-4H3,(H,25,31).
What are the key properties of 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 454.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).