6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C23H27N7O3 — CID 3195639

IUPAC6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C23H27N7O3/c1-3-32-17-6-7-20-16(13-17)14-19(23(31)24-20)21(29-10-8-28(2)9-11-29)22-25-26-27-30(22)15-18-5-4-12-33-18/h4-7,12-14,21H,3,8-11,15H2,1-2H3,(H,24,31)
InChIKeyYLIZIECGSDPRBJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.89
Rot. Bonds7

About 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one

6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 3195639) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID3195639
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C23H27N7O3/c1-3-32-17-6-7-20-16(13-17)14-19(23(31)24-20)21(29-10-8-28(2)9-11-29)22-25-26-27-30(22)15-18-5-4-12-33-18/h4-7,12-14,21H,3,8-11,15H2,1-2H3,(H,24,31)
InChIKeyYLIZIECGSDPRBJ-UHFFFAOYSA-N
XLogP1.89
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 3195639) is 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCN(C)CC3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is YLIZIECGSDPRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-3-32-17-6-7-20-16(13-17)14-19(23(31)24-20)21(29-10-8-28(2)9-11-29)22-25-26-27-30(22)15-18-5-4-12-33-18/h4-7,12-14,21H,3,8-11,15H2,1-2H3,(H,24,31).
What are the key properties of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 449.52 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3195639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).