8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C21H28N6O4 — CID 23800692

IUPAC8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCC(C)(C)n1nnnc1CN(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)13-26(5-4-6-28)12-15-9-14-10-17-18(31-8-7-30-17)11-16(14)22-20(15)29/h9-11,28H,4-8,12-13H2,1-3H3,(H,22,29)
InChIKeyJBPFFJJZEBPVDT-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.43
Rot. Bonds7

About 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 23800692) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID23800692
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCC(C)(C)n1nnnc1CN(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)13-26(5-4-6-28)12-15-9-14-10-17-18(31-8-7-30-17)11-16(14)22-20(15)29/h9-11,28H,4-8,12-13H2,1-3H3,(H,22,29)
InChIKeyJBPFFJJZEBPVDT-UHFFFAOYSA-N
XLogP1.43
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

8-[[(1-cyclopentyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199137
8-[[(1-tert-butyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464315
8-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-hydroxyethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464408
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200452
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556
ethyl 2-[5-[[3-morpholin-4-ylpropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]amino]methyl]tetrazol-1-yl]acetate
CID 3200389
3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170561
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
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170678
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
3-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170562
3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170864

Frequently Asked Questions

What is the IUPAC name of 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 23800692) is 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC(C)(C)n1nnnc1CN(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is JBPFFJJZEBPVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-21(2,3)27-19(23-24-25-27)13-26(5-4-6-28)12-15-9-14-10-17-18(31-8-7-30-17)11-16(14)22-20(15)29/h9-11,28H,4-8,12-13H2,1-3H3,(H,22,29).
What are the key properties of 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 428.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1-tert-butyltetrazol-5-yl)methyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 23800692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).