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

C26H36N6O4 — CID 3203546

IUPAC8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C26H36N6O4/c1-2-7-22(25-28-29-30-32(25)20-8-4-3-5-9-20)31(10-6-11-33)17-19-14-18-15-23-24(36-13-12-35-23)16-21(18)27-26(19)34/h14-16,20,22,33H,2-13,17H2,1H3,(H,27,34)
InChIKeyRTHBRQGCSAWEJQ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.52
Rot. Bonds10

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

8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 3203546) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID3203546
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C26H36N6O4/c1-2-7-22(25-28-29-30-32(25)20-8-4-3-5-9-20)31(10-6-11-33)17-19-14-18-15-23-24(36-13-12-35-23)16-21(18)27-26(19)34/h14-16,20,22,33H,2-13,17H2,1H3,(H,27,34)
InChIKeyRTHBRQGCSAWEJQ-UHFFFAOYSA-N
XLogP3.52
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(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-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203545
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1437155
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108
7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437914
8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464879
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 124899717
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-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1428773
8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199583
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3201070
3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203577

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 3203546) is 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(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-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCCC(c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is RTHBRQGCSAWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-2-7-22(25-28-29-30-32(25)20-8-4-3-5-9-20)31(10-6-11-33)17-19-14-18-15-23-24(36-13-12-35-23)16-21(18)27-26(19)34/h14-16,20,22,33H,2-13,17H2,1H3,(H,27,34).
What are the key properties of 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 496.61 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(3-hydroxypropyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 3203546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).