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

C27H31ClN4O3 — CID 44529095

IUPAC4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-32-22-3-4-25-24(15-22)23(20(16-28)18-30-25)8-11-31-9-6-21(7-10-31)29-17-19-2-5-26-27(14-19)34-13-12-33-26;/h2-5,14-15,18,21,29H,6-13,17H2,1H3;1H
InChIKeyLRHYVKQRVLNDPQ-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.10
Rot. Bonds7

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

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride (PubChem CID 44529095) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
PubChem CID44529095
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl
InChIInChI=1S/C27H30N4O3.ClH/c1-32-22-3-4-25-24(15-22)23(20(16-28)18-30-25)8-11-31-9-6-21(7-10-31)29-17-19-2-5-26-27(14-19)34-13-12-33-26;/h2-5,14-15,18,21,29H,6-13,17H2,1H3;1H
InChIKeyLRHYVKQRVLNDPQ-UHFFFAOYSA-N
XLogP4.10
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
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
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-[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-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxy-1-methylquinolin-2-one
CID 139356293
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
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one
CID 15985442
N-[1-[2-(3-cyano-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-fluoro-4-nitrobenzamide;propane
CID 142433735
(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
CID 88867620
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoxalin-2-one
CID 59398270
1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
CID 67538574

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride (CID 44529095) is 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride is COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.Cl.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride?
The InChIKey is LRHYVKQRVLNDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.ClH/c1-32-22-3-4-25-24(15-22)23(20(16-28)18-30-25)8-11-31-9-6-21(7-10-31)29-17-19-2-5-26-27(14-19)34-13-12-33-26;/h2-5,14-15,18,21,29H,6-13,17H2,1H3;1H.
What are the key properties of 4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride?
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.10, 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)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 44529095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).