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

C21H29N7O3+2 — CID 6963352

IUPAC7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESC[NH+]1CC[NH+]([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)28-19(23-24-25-28)18(27-7-5-26(4)6-8-27)14-9-13-10-16-17(31-12-30-16)11-15(13)22-20(14)29/h9-11,18H,5-8,12H2,1-4H3,(H,22,29)/p+2/t18-/m0/s1
InChIKeyUIXHJFIXIISIIN-SFHVURJKSA-P
MW427.51 g/mol
LogP-1.50
Rot. Bonds3

About 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

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 (PubChem CID 6963352) has the molecular formula C21H29N7O3+2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID6963352
Molecular FormulaC21H29N7O3+2
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name7-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESC[NH+]1CC[NH+]([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)28-19(23-24-25-28)18(27-7-5-26(4)6-8-27)14-9-13-10-16-17(31-12-30-16)11-15(13)22-20(14)29/h9-11,18H,5-8,12H2,1-4H3,(H,22,29)/p+2/t18-/m0/s1
InChIKeyUIXHJFIXIISIIN-SFHVURJKSA-P
XLogP-1.50
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971917
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
7-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074659
7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150469
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
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6971863
3-[(S)-(1-tert-butyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6963314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[NH+]1CC[NH+]([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is UIXHJFIXIISIIN-SFHVURJKSA-P. The full InChI is InChI=1S/C21H27N7O3/c1-21(2,3)28-19(23-24-25-28)18(27-7-5-26(4)6-8-27)14-9-13-10-16-17(31-12-30-16)11-15(13)22-20(14)29/h9-11,18H,5-8,12H2,1-4H3,(H,22,29)/p+2/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.51 g/mol, XLogP of -1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6963352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).