2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C24H25N3O3 — CID 142744568

IUPAC2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)ccc1=O
InChIInChI=1S/C24H25N3O3/c1-25-14-17(9-10-23(25)29)18-6-4-8-21(19(18)15-28)27-12-11-26-20-7-3-2-5-16(20)13-22(26)24(27)30/h4,6,8-10,13-14,28H,2-3,5,7,11-12,15H2,1H3
InChIKeyFJTITOMTABSEDY-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.89
Rot. Bonds3

About 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 142744568) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID142744568
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)ccc1=O
InChIInChI=1S/C24H25N3O3/c1-25-14-17(9-10-23(25)29)18-6-4-8-21(19(18)15-28)27-12-11-26-20-7-3-2-5-16(20)13-22(26)24(27)30/h4,6,8-10,13-14,28H,2-3,5,7,11-12,15H2,1H3
InChIKeyFJTITOMTABSEDY-UHFFFAOYSA-N
XLogP2.89
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 142744568) is 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)ccc1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is FJTITOMTABSEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-25-14-17(9-10-23(25)29)18-6-4-8-21(19(18)15-28)27-12-11-26-20-7-3-2-5-16(20)13-22(26)24(27)30/h4,6,8-10,13-14,28H,2-3,5,7,11-12,15H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 403.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-(1-methyl-6-oxo-3-pyridinyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 142744568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).