1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C21H29ClN2O3 — CID 3052126

IUPAC1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCC(O)CNC(C)C)COC2.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-14(2)22-10-17(24)11-26-21-15(3)23-20(18-12-25-13-19(18)21)9-16-7-5-4-6-8-16;/h4-8,14,17,22,24H,9-13H2,1-3H3;1H
InChIKeyBKZUJHOMAJRUIY-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.17
Rot. Bonds8

About 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 3052126) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID3052126
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCC(O)CNC(C)C)COC2.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-14(2)22-10-17(24)11-26-21-15(3)23-20(18-12-25-13-19(18)21)9-16-7-5-4-6-8-16;/h4-8,14,17,22,24H,9-13H2,1-3H3;1H
InChIKeyBKZUJHOMAJRUIY-UHFFFAOYSA-N
XLogP3.17
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 3052126) is 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is Cc1nc(Cc2ccccc2)c2c(c1OCC(O)CNC(C)C)COC2.Cl.
What is the InChIKey of 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is BKZUJHOMAJRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.ClH/c1-14(2)22-10-17(24)11-26-21-15(3)23-20(18-12-25-13-19(18)21)9-16-7-5-4-6-8-16;/h4-8,14,17,22,24H,9-13H2,1-3H3;1H.
What are the key properties of 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 3052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).