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

C27H26N6O4 — CID 1464396

IUPAC8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C27H26N6O4/c1-18-4-6-19(7-5-18)14-32(17-26-29-30-31-33(26)16-22-3-2-8-35-22)15-21-11-20-12-24-25(37-10-9-36-24)13-23(20)28-27(21)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34)
InChIKeyRJRLYRLRLKBAGJ-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.44
Rot. Bonds8

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

8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1464396) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1464396
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C27H26N6O4/c1-18-4-6-19(7-5-18)14-32(17-26-29-30-31-33(26)16-22-3-2-8-35-22)15-21-11-20-12-24-25(37-10-9-36-24)13-23(20)28-27(21)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34)
InChIKeyRJRLYRLRLKBAGJ-UHFFFAOYSA-N
XLogP3.44
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464430
7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200553
7-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200569
3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200597
8-[[furan-2-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464359
3-[[(1-benzyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171336
7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200871
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200463
7-[[furan-2-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213030
7-[[(4-methylphenyl)methyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3709936
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646473
ethyl 2-[5-[[(4-methoxyphenyl)methyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 1464384

Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1464396) is 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)Cc2nnnn2Cc2ccco2)cc1.
What is the InChIKey of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is RJRLYRLRLKBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-18-4-6-19(7-5-18)14-32(17-26-29-30-31-33(26)16-22-3-2-8-35-22)15-21-11-20-12-24-25(37-10-9-36-24)13-23(20)28-27(21)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34).
What are the key properties of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 498.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1464396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).