1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol

C25H29BrN4O3 — CID 44628272

IUPAC1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol
SMILESCOCn1cc2c(OCC3CCN(CCn4ccc(O)c4)CC3)nc3cc(Br)ccc3c2c1
InChIInChI=1S/C25H29BrN4O3/c1-32-17-30-14-22-21-3-2-19(26)12-24(21)27-25(23(22)15-30)33-16-18-4-7-28(8-5-18)10-11-29-9-6-20(31)13-29/h2-3,6,9,12-15,18,31H,4-5,7-8,10-11,16-17H2,1H3
InChIKeyRRQRXZUVWRODJE-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.85
Rot. Bonds8

About 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol

1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol (PubChem CID 44628272) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol
PubChem CID44628272
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol
SMILESCOCn1cc2c(OCC3CCN(CCn4ccc(O)c4)CC3)nc3cc(Br)ccc3c2c1
InChIInChI=1S/C25H29BrN4O3/c1-32-17-30-14-22-21-3-2-19(26)12-24(21)27-25(23(22)15-30)33-16-18-4-7-28(8-5-18)10-11-29-9-6-20(31)13-29/h2-3,6,9,12-15,18,31H,4-5,7-8,10-11,16-17H2,1H3
InChIKeyRRQRXZUVWRODJE-UHFFFAOYSA-N
XLogP4.85
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol?
The IUPAC name of 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol (CID 44628272) is 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol.
What is the SMILES notation for 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol?
The canonical SMILES for 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol is COCn1cc2c(OCC3CCN(CCn4ccc(O)c4)CC3)nc3cc(Br)ccc3c2c1.
What is the InChIKey of 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol?
The InChIKey is RRQRXZUVWRODJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-32-17-30-14-22-21-3-2-19(26)12-24(21)27-25(23(22)15-30)33-16-18-4-7-28(8-5-18)10-11-29-9-6-20(31)13-29/h2-3,6,9,12-15,18,31H,4-5,7-8,10-11,16-17H2,1H3.
What are the key properties of 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol?
1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol has a molecular weight of 513.44 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[7-bromo-2-(methoxymethyl)pyrrolo[3,4-c]quinolin-4-yl]oxymethyl]piperidin-1-yl]ethyl]pyrrol-3-ol is sourced from PubChem (CID 44628272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).