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

C27H26N6O5 — CID 1464427

IUPAC8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1
InChIInChI=1S/C27H26N6O5/c1-35-23-7-3-2-5-18(23)14-32(17-26-29-30-31-33(26)16-21-6-4-8-36-21)15-20-11-19-12-24-25(38-10-9-37-24)13-22(19)28-27(20)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34)
InChIKeyKLZHEWTWSDYYCR-UHFFFAOYSA-N
MW514.54 g/mol
LogP3.14
Rot. Bonds9

About 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1464427) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID1464427
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1
InChIInChI=1S/C27H26N6O5/c1-35-23-7-3-2-5-18(23)14-32(17-26-29-30-31-33(26)16-21-6-4-8-36-21)15-20-11-19-12-24-25(38-10-9-37-24)13-22(19)28-27(20)34/h2-8,11-13H,9-10,14-17H2,1H3,(H,28,34)
InChIKeyKLZHEWTWSDYYCR-UHFFFAOYSA-N
XLogP3.14
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 644541
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
7-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645377
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-phenethyl-amino]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645429
3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 645974
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-5,8-dimethyl-1H-quinolin-2-one
CID 646473
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-furan-2-ylmethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 647227
6-Ethoxy-3-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(3-methyl-piperidin-1-yl)-methyl]-1H-quinolin-2-one
CID 647948
3-({Cyclopentyl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-amino}-methyl)-6,7-dimethoxy-1H-quinolin-2-one
CID 648795
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 650199

Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1464427) is 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)Cc1nnnn1Cc1ccco1.
What is the InChIKey of 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is KLZHEWTWSDYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-35-23-7-3-2-5-18(23)14-32(17-26-29-30-31-33(26)16-21-6-4-8-36-21)15-20-11-19-12-24-25(38-10-9-37-24)13-22(19)28-27(20)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-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 514.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1464427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).