3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C28H30N6O3 — CID 654377

IUPAC3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C28H30N6O3/c1-4-25(27-30-31-32-34(27)18-23-9-7-13-37-23)33(16-20-8-5-6-10-26(20)36-3)17-22-15-21-14-19(2)11-12-24(21)29-28(22)35/h5-15,25H,4,16-18H2,1-3H3,(H,29,35)
InChIKeyYAYOXUFWNLNCBT-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.63
Rot. Bonds10

About 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 654377) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID654377
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C28H30N6O3/c1-4-25(27-30-31-32-34(27)18-23-9-7-13-37-23)33(16-20-8-5-6-10-26(20)36-3)17-22-15-21-14-19(2)11-12-24(21)29-28(22)35/h5-15,25H,4,16-18H2,1-3H3,(H,29,35)
InChIKeyYAYOXUFWNLNCBT-UHFFFAOYSA-N
XLogP4.63
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 654377) is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is YAYOXUFWNLNCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-4-25(27-30-31-32-34(27)18-23-9-7-13-37-23)33(16-20-8-5-6-10-26(20)36-3)17-22-15-21-14-19(2)11-12-24(21)29-28(22)35/h5-15,25H,4,16-18H2,1-3H3,(H,29,35).
What are the key properties of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 498.59 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 654377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).