4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride

C28H34ClN3O — CID 67212125

IUPAC4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride
SMILESCC(C)n1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1.Cl
InChIInChI=1S/C28H33N3O.ClH/c1-21(2)31-18-25-24-10-6-7-11-27(24)29-28(26(25)19-31)32-20-23-13-16-30(17-14-23)15-12-22-8-4-3-5-9-22;/h3-11,18-19,21,23H,12-17,20H2,1-2H3;1H
InChIKeyQRWPABGZFBZACP-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.53
Rot. Bonds7

About 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride

4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride (PubChem CID 67212125) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride.

Molecular Properties

Compound Name4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride
PubChem CID67212125
Molecular FormulaC28H34ClN3O
Molecular Weight464.05 g/mol
Exact Mass463.24
IUPAC Name4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride
SMILESCC(C)n1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1.Cl
InChIInChI=1S/C28H33N3O.ClH/c1-21(2)31-18-25-24-10-6-7-11-27(24)29-28(26(25)19-31)32-20-23-13-16-30(17-14-23)15-12-22-8-4-3-5-9-22;/h3-11,18-19,21,23H,12-17,20H2,1-2H3;1H
InChIKeyQRWPABGZFBZACP-UHFFFAOYSA-N
XLogP6.53
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride?
The IUPAC name of 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride (CID 67212125) is 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride.
What is the SMILES notation for 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride?
The canonical SMILES for 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride is CC(C)n1cc2c(OCC3CCN(CCc4ccccc4)CC3)nc3ccccc3c2c1.Cl.
What is the InChIKey of 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride?
The InChIKey is QRWPABGZFBZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O.ClH/c1-21(2)31-18-25-24-10-6-7-11-27(24)29-28(26(25)19-31)32-20-23-13-16-30(17-14-23)15-12-22-8-4-3-5-9-22;/h3-11,18-19,21,23H,12-17,20H2,1-2H3;1H.
What are the key properties of 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride?
4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride has a molecular weight of 464.05 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-2-propan-2-ylpyrrolo[3,4-c]quinoline;hydrochloride is sourced from PubChem (CID 67212125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).