(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride

C26H33ClN4O4 — CID 44529577

IUPAC(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2nccc([C@H](O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C26H32N4O4.ClH/c1-17-13-18(14-23-26(17)34-12-11-33-23)15-28-19-6-9-30(10-7-19)16-22(31)20-5-8-27-21-3-4-24(32-2)29-25(20)21;/h3-5,8,13-14,19,22,28,31H,6-7,9-12,15-16H2,1-2H3;1H/t22-;/m1./s1
InChIKeyORLILMCDOJVGOO-VZYDHVRKSA-N
MW501.03 g/mol
LogP3.43
Rot. Bonds7

About (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride

(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride (PubChem CID 44529577) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride
PubChem CID44529577
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2nccc([C@H](O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C26H32N4O4.ClH/c1-17-13-18(14-23-26(17)34-12-11-33-23)15-28-19-6-9-30(10-7-19)16-22(31)20-5-8-27-21-3-4-24(32-2)29-25(20)21;/h3-5,8,13-14,19,22,28,31H,6-7,9-12,15-16H2,1-2H3;1H/t22-;/m1./s1
InChIKeyORLILMCDOJVGOO-VZYDHVRKSA-N
XLogP3.43
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride (CID 44529577) is (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride is COc1ccc2nccc([C@H](O)CN3CCC(NCc4cc(C)c5c(c4)OCCO5)CC3)c2n1.Cl.
What is the InChIKey of (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride?
The InChIKey is ORLILMCDOJVGOO-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H32N4O4.ClH/c1-17-13-18(14-23-26(17)34-12-11-33-23)15-28-19-6-9-30(10-7-19)16-22(31)20-5-8-27-21-3-4-24(32-2)29-25(20)21;/h3-5,8,13-14,19,22,28,31H,6-7,9-12,15-16H2,1-2H3;1H/t22-;/m1./s1.
What are the key properties of (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride?
(1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]piperidin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 44529577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).