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

C21H24N6O4 — CID 647856

IUPAC7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3
InChIInChI=1S/C21H24N6O4/c28-21-15(8-13-9-17-18(31-12-30-17)10-16(13)22-21)19(26-5-1-2-6-26)20-23-24-25-27(20)11-14-4-3-7-29-14/h8-10,14,19H,1-7,11-12H2,(H,22,28)
InChIKeyFZMLUBURPQWWJO-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.61
Rot. Bonds5

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

7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 647856) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID647856
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3
InChIInChI=1S/C21H24N6O4/c28-21-15(8-13-9-17-18(31-12-30-17)10-16(13)22-21)19(26-5-1-2-6-26)20-23-24-25-27(20)11-14-4-3-7-29-14/h8-10,14,19H,1-7,11-12H2,(H,22,28)
InChIKeyFZMLUBURPQWWJO-UHFFFAOYSA-N
XLogP1.61
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 647856) is 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3.
What is the InChIKey of 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is FZMLUBURPQWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-21-15(8-13-9-17-18(31-12-30-17)10-16(13)22-21)19(26-5-1-2-6-26)20-23-24-25-27(20)11-14-4-3-7-29-14/h8-10,14,19H,1-7,11-12H2,(H,22,28).
What are the key properties of 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 424.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 647856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).