7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C23H28N6O4 — CID 645517

IUPAC7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C23H28N6O4/c1-14-4-6-28(7-5-14)21(22-25-26-27-29(22)12-16-3-2-8-31-16)17-9-15-10-19-20(33-13-32-19)11-18(15)24-23(17)30/h9-11,14,16,21H,2-8,12-13H2,1H3,(H,24,30)
InChIKeyQLIAYYPNQCCFJM-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.24
Rot. Bonds5

About 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 645517) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID645517
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CC2CCCO2)CC1
InChIInChI=1S/C23H28N6O4/c1-14-4-6-28(7-5-14)21(22-25-26-27-29(22)12-16-3-2-8-31-16)17-9-15-10-19-20(33-13-32-19)11-18(15)24-23(17)30/h9-11,14,16,21H,2-8,12-13H2,1H3,(H,24,30)
InChIKeyQLIAYYPNQCCFJM-UHFFFAOYSA-N
XLogP2.24
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 645517) is 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2CC2CCCO2)CC1.
What is the InChIKey of 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is QLIAYYPNQCCFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-14-4-6-28(7-5-14)21(22-25-26-27-29(22)12-16-3-2-8-31-16)17-9-15-10-19-20(33-13-32-19)11-18(15)24-23(17)30/h9-11,14,16,21H,2-8,12-13H2,1H3,(H,24,30).
What are the key properties of 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 452.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 645517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).