N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide

C28H32N4O2 — CID 44628200

IUPACN-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-20(33)29-23-9-7-21(8-10-23)11-14-32-15-12-22(13-16-32)19-34-28-26-18-31(2)17-25(26)24-5-3-4-6-27(24)30-28/h3-10,17-18,22H,11-16,19H2,1-2H3,(H,29,33)
InChIKeyYJAIZWWQRYKSON-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide

N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide (PubChem CID 44628200) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide
PubChem CID44628200
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-20(33)29-23-9-7-21(8-10-23)11-14-32-15-12-22(13-16-32)19-34-28-26-18-31(2)17-25(26)24-5-3-4-6-27(24)30-28/h3-10,17-18,22H,11-16,19H2,1-2H3,(H,29,33)
InChIKeyYJAIZWWQRYKSON-UHFFFAOYSA-N
XLogP5.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide (CID 44628200) is N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide?
The InChIKey is YJAIZWWQRYKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-20(33)29-23-9-7-21(8-10-23)11-14-32-15-12-22(13-16-32)19-34-28-26-18-31(2)17-25(26)24-5-3-4-6-27(24)30-28/h3-10,17-18,22H,11-16,19H2,1-2H3,(H,29,33).
What are the key properties of N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide?
N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(2-methylpyrrolo[3,4-c]quinolin-4-yl)oxymethyl]piperidin-1-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 44628200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).