8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C26H24N6O4 — CID 655908

IUPAC8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIInChI=1S/C26H24N6O4/c33-26-20(11-19-12-23-24(13-22(19)27-26)36-10-9-35-23)15-31(14-18-5-2-1-3-6-18)17-25-28-29-30-32(25)16-21-7-4-8-34-21/h1-8,11-13H,9-10,14-17H2,(H,27,33)
InChIKeyBBCAMNKOGCUIBX-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.13
Rot. Bonds8

About 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 655908) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID655908
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Name8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIInChI=1S/C26H24N6O4/c33-26-20(11-19-12-23-24(13-22(19)27-26)36-10-9-35-23)15-31(14-18-5-2-1-3-6-18)17-25-28-29-30-32(25)16-21-7-4-8-34-21/h1-8,11-13H,9-10,14-17H2,(H,27,33)
InChIKeyBBCAMNKOGCUIBX-UHFFFAOYSA-N
XLogP3.13
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 655908) is 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3.
What is the InChIKey of 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is BBCAMNKOGCUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c33-26-20(11-19-12-23-24(13-22(19)27-26)36-10-9-35-23)15-31(14-18-5-2-1-3-6-18)17-25-28-29-30-32(25)16-21-7-4-8-34-21/h1-8,11-13H,9-10,14-17H2,(H,27,33).
What are the key properties of 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 484.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 655908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).