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

C24H28N6O3 — CID 647948

IUPAC6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
InChIInChI=1S/C24H28N6O3/c1-3-32-18-8-9-21-17(12-18)13-20(24(31)25-21)22(29-10-4-6-16(2)14-29)23-26-27-28-30(23)15-19-7-5-11-33-19/h5,7-9,11-13,16,22H,3-4,6,10,14-15H2,1-2H3,(H,25,31)
InChIKeyLZHNMKDOHFOONY-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.38
Rot. Bonds7

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

6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 647948) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID647948
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
InChIInChI=1S/C24H28N6O3/c1-3-32-18-8-9-21-17(12-18)13-20(24(31)25-21)22(29-10-4-6-16(2)14-29)23-26-27-28-30(23)15-19-7-5-11-33-19/h5,7-9,11-13,16,22H,3-4,6,10,14-15H2,1-2H3,(H,25,31)
InChIKeyLZHNMKDOHFOONY-UHFFFAOYSA-N
XLogP3.38
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (CID 647948) is 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is LZHNMKDOHFOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-3-32-18-8-9-21-17(12-18)13-20(24(31)25-21)22(29-10-4-6-16(2)14-29)23-26-27-28-30(23)15-19-7-5-11-33-19/h5,7-9,11-13,16,22H,3-4,6,10,14-15H2,1-2H3,(H,25,31).
What are the key properties of 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 448.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).