4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline

C28H33N3O2 — CID 67251061

IUPAC4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline
SMILESCOCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-30-17-25-24-5-3-4-6-27(24)29-28(26(25)18-30)33-20-23-12-15-31(16-13-23)14-11-21-7-9-22(10-8-21)19-32-2/h3-10,17-18,23H,11-16,19-20H2,1-2H3
InChIKeyMIVZTSHUBPAZML-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.21
Rot. Bonds8

About 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline

4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline (PubChem CID 67251061) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline.

Molecular Properties

Compound Name4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline
PubChem CID67251061
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline
SMILESCOCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-30-17-25-24-5-3-4-6-27(24)29-28(26(25)18-30)33-20-23-12-15-31(16-13-23)14-11-21-7-9-22(10-8-21)19-32-2/h3-10,17-18,23H,11-16,19-20H2,1-2H3
InChIKeyMIVZTSHUBPAZML-UHFFFAOYSA-N
XLogP5.21
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline?
The IUPAC name of 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline (CID 67251061) is 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline.
What is the SMILES notation for 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline?
The canonical SMILES for 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline is COCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1.
What is the InChIKey of 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline?
The InChIKey is MIVZTSHUBPAZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-30-17-25-24-5-3-4-6-27(24)29-28(26(25)18-30)33-20-23-12-15-31(16-13-23)14-11-21-7-9-22(10-8-21)19-32-2/h3-10,17-18,23H,11-16,19-20H2,1-2H3.
What are the key properties of 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline?
4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline has a molecular weight of 443.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-(methoxymethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-2-methylpyrrolo[3,4-c]quinoline is sourced from PubChem (CID 67251061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).