4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile

C30H36N4O3 — CID 154954647

IUPAC4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCN3CC(C)CC(NCc4ccc5c(c4)OCCO5)CC3C)c2c1
InChIInChI=1S/C30H36N4O3/c1-20-12-24(32-17-22-4-7-29-30(14-22)37-11-10-36-29)13-21(2)34(19-20)9-8-26-23(16-31)18-33-28-6-5-25(35-3)15-27(26)28/h4-7,14-15,18,20-21,24,32H,8-13,17,19H2,1-3H3
InChIKeyAOJXVUHKWXLXDA-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.71
Rot. Bonds7

About 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile (PubChem CID 154954647) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
PubChem CID154954647
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCN3CC(C)CC(NCc4ccc5c(c4)OCCO5)CC3C)c2c1
InChIInChI=1S/C30H36N4O3/c1-20-12-24(32-17-22-4-7-29-30(14-22)37-11-10-36-29)13-21(2)34(19-20)9-8-26-23(16-31)18-33-28-6-5-25(35-3)15-27(26)28/h4-7,14-15,18,20-21,24,32H,8-13,17,19H2,1-3H3
InChIKeyAOJXVUHKWXLXDA-UHFFFAOYSA-N
XLogP4.71
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile with MolForge

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Related Compounds

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
N-[3-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl-methylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfinamide
CID 129106250
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 164626621
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
CID 146503168
(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
CID 11597283
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 44528580
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrrolidin-3-amine
CID 81300420

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile (CID 154954647) is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(CCN3CC(C)CC(NCc4ccc5c(c4)OCCO5)CC3C)c2c1.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is AOJXVUHKWXLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-20-12-24(32-17-22-4-7-29-30(14-22)37-11-10-36-29)13-21(2)34(19-20)9-8-26-23(16-31)18-33-28-6-5-25(35-3)15-27(26)28/h4-7,14-15,18,20-21,24,32H,8-13,17,19H2,1-3H3.
What are the key properties of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile?
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 500.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 154954647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).