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

C26H28N6O4 — CID 3183663

IUPAC7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCC(C)C2)cc1
InChIInChI=1S/C26H28N6O4/c1-16-4-3-9-31(13-16)24(25-28-29-30-32(25)14-17-5-7-19(34-2)8-6-17)20-10-18-11-22-23(36-15-35-22)12-21(18)27-26(20)33/h5-8,10-12,16,24H,3-4,9,13-15H2,1-2H3,(H,27,33)
InChIKeyQDMVAQYEIHQARH-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.12
Rot. Bonds6

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

7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183663) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3183663
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCC(C)C2)cc1
InChIInChI=1S/C26H28N6O4/c1-16-4-3-9-31(13-16)24(25-28-29-30-32(25)14-17-5-7-19(34-2)8-6-17)20-10-18-11-22-23(36-15-35-22)12-21(18)27-26(20)33/h5-8,10-12,16,24H,3-4,9,13-15H2,1-2H3,(H,27,33)
InChIKeyQDMVAQYEIHQARH-UHFFFAOYSA-N
XLogP3.12
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 25454100
7-[(4-hydroxypiperidin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183637
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
CID 3183722
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158819
7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183577
7-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183662
6-ethyl-3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3182585
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
6-methoxy-3-[(3-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3195802

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183663) is 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(Cn2nnnc2C(c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCC(C)C2)cc1.
What is the InChIKey of 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is QDMVAQYEIHQARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-16-4-3-9-31(13-16)24(25-28-29-30-32(25)14-17-5-7-19(34-2)8-6-17)20-10-18-11-22-23(36-15-35-22)12-21(18)27-26(20)33/h5-8,10-12,16,24H,3-4,9,13-15H2,1-2H3,(H,27,33).
What are the key properties of 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 488.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).