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

C26H32N6O4 — CID 3204316

IUPAC7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C26H32N6O4/c1-6-26(4,5)32-24(28-29-30-32)23(16(2)3)31(14-19-8-7-9-34-19)13-18-10-17-11-21-22(36-15-35-21)12-20(17)27-25(18)33/h7-12,16,23H,6,13-15H2,1-5H3,(H,27,33)
InChIKeyYWCSZAIDMGDGMX-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.38
Rot. Bonds9

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

7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3204316) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3204316
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C26H32N6O4/c1-6-26(4,5)32-24(28-29-30-32)23(16(2)3)31(14-19-8-7-9-34-19)13-18-10-17-11-21-22(36-15-35-21)12-20(17)27-25(18)33/h7-12,16,23H,6,13-15H2,1-5H3,(H,27,33)
InChIKeyYWCSZAIDMGDGMX-UHFFFAOYSA-N
XLogP4.38
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3204316) is 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is YWCSZAIDMGDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-6-26(4,5)32-24(28-29-30-32)23(16(2)3)31(14-19-8-7-9-34-19)13-18-10-17-11-21-22(36-15-35-21)12-20(17)27-25(18)33/h7-12,16,23H,6,13-15H2,1-5H3,(H,27,33).
What are the key properties of 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 492.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3204316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).