6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one

C25H24N4O4 — CID 172582984

IUPAC6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc4ccc(C(=O)N5CC[C@H](CO)[C@@H](O)C5)cc4n3)ccc2c1=O
InChIInChI=1S/C25H24N4O4/c1-28-8-6-15-10-16(2-4-19(15)25(28)33)22-12-26-20-5-3-17(11-21(20)27-22)24(32)29-9-7-18(14-30)23(31)13-29/h2-6,8,10-12,18,23,30-31H,7,9,13-14H2,1H3/t18-,23+/m1/s1
InChIKeyNJFYFMHMOPTFPM-JPYJTQIMSA-N
MW444.49 g/mol
LogP1.96
Rot. Bonds3

About 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one

6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one (PubChem CID 172582984) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one
PubChem CID172582984
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc4ccc(C(=O)N5CC[C@H](CO)[C@@H](O)C5)cc4n3)ccc2c1=O
InChIInChI=1S/C25H24N4O4/c1-28-8-6-15-10-16(2-4-19(15)25(28)33)22-12-26-20-5-3-17(11-21(20)27-22)24(32)29-9-7-18(14-30)23(31)13-29/h2-6,8,10-12,18,23,30-31H,7,9,13-14H2,1H3/t18-,23+/m1/s1
InChIKeyNJFYFMHMOPTFPM-JPYJTQIMSA-N
XLogP1.96
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one (CID 172582984) is 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one is Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CC[C@H](CO)[C@@H](O)C5)cc4n3)ccc2c1=O.
What is the InChIKey of 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one?
The InChIKey is NJFYFMHMOPTFPM-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-28-8-6-15-10-16(2-4-19(15)25(28)33)22-12-26-20-5-3-17(11-21(20)27-22)24(32)29-9-7-18(14-30)23(31)13-29/h2-6,8,10-12,18,23,30-31H,7,9,13-14H2,1H3/t18-,23+/m1/s1.
What are the key properties of 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one?
6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one has a molecular weight of 444.49 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]quinoxalin-2-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 172582984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).