7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C22H29N6O3+ — CID 6971916

IUPAC7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)[NH+]1CCCCC1
InChIInChI=1S/C22H28N6O3/c1-4-22(2,3)28-20(24-25-26-28)19(27-8-6-5-7-9-27)15-10-14-11-17-18(31-13-30-17)12-16(14)23-21(15)29/h10-12,19H,4-9,13H2,1-3H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyFPNQLYNCFFBWQL-IBGZPJMESA-O
MW425.51 g/mol
LogP1.55
Rot. Bonds5

About 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6971916) has the molecular formula C22H29N6O3+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID6971916
Molecular FormulaC22H29N6O3+
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)[NH+]1CCCCC1
InChIInChI=1S/C22H28N6O3/c1-4-22(2,3)28-20(24-25-26-28)19(27-8-6-5-7-9-27)15-10-14-11-17-18(31-13-30-17)12-16(14)23-21(15)29/h10-12,19H,4-9,13H2,1-3H3,(H,23,29)/p+1/t19-/m0/s1
InChIKeyFPNQLYNCFFBWQL-IBGZPJMESA-O
XLogP1.55
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6963352
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6971863
8-[(R)-azepan-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161412
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971917
8-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161325
6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one
CID 6971811
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
7-[(R)-2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551337
7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183704
7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437908
7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551256
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6971916) is 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)[NH+]1CCCCC1.
What is the InChIKey of 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is FPNQLYNCFFBWQL-IBGZPJMESA-O. The full InChI is InChI=1S/C22H28N6O3/c1-4-22(2,3)28-20(24-25-26-28)19(27-8-6-5-7-9-27)15-10-14-11-17-18(31-13-30-17)12-16(14)23-21(15)29/h10-12,19H,4-9,13H2,1-3H3,(H,23,29)/p+1/t19-/m0/s1.
What are the key properties of 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 425.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6971916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).