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

C23H28N6O4 — CID 651335

IUPAC7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
InChIInChI=1S/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(17-4-1-2-5-17)13-22-25-26-27-29(22)12-18-6-3-7-31-18/h8-10,17-18H,1-7,11-14H2,(H,24,30)
InChIKeyCKLPIFFSSMTERV-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.37
Rot. Bonds7

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

7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 651335) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID651335
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
InChIInChI=1S/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(17-4-1-2-5-17)13-22-25-26-27-29(22)12-18-6-3-7-31-18/h8-10,17-18H,1-7,11-14H2,(H,24,30)
InChIKeyCKLPIFFSSMTERV-UHFFFAOYSA-N
XLogP2.37
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 651335) is 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3.
What is the InChIKey of 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is CKLPIFFSSMTERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10-19(15)24-23)11-28(17-4-1-2-5-17)13-22-25-26-27-29(22)12-18-6-3-7-31-18/h8-10,17-18H,1-7,11-14H2,(H,24,30).
What are the key properties of 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 452.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 651335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).