2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C33H37N7O3 — CID 54596802

IUPAC2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O
InChIInChI=1S/C33H37N7O3/c1-37-20-23(17-27(32(37)42)36-31-10-9-24(19-35-31)38-13-11-34-12-14-38)25-6-4-8-29(26(25)21-41)40-16-15-39-28-7-3-2-5-22(28)18-30(39)33(40)43/h4,6,8-10,17-20,34,41H,2-3,5,7,11-16,21H2,1H3,(H,35,36)
InChIKeyONJPKQLOZFKBFJ-UHFFFAOYSA-N
MW579.71 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596802) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-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-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596802
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O
InChIInChI=1S/C33H37N7O3/c1-37-20-23(17-27(32(37)42)36-31-10-9-24(19-35-31)38-13-11-34-12-14-38)25-6-4-8-29(26(25)21-41)40-16-15-39-28-7-3-2-5-22(28)18-30(39)33(40)43/h4,6,8-10,17-20,34,41H,2-3,5,7,11-16,21H2,1H3,(H,35,36)
InChIKeyONJPKQLOZFKBFJ-UHFFFAOYSA-N
XLogP3.43
TPSA107.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-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-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596802) is 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-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-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-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-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is ONJPKQLOZFKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-37-20-23(17-27(32(37)42)36-31-10-9-24(19-35-31)38-13-11-34-12-14-38)25-6-4-8-29(26(25)21-41)40-16-15-39-28-7-3-2-5-22(28)18-30(39)33(40)43/h4,6,8-10,17-20,34,41H,2-3,5,7,11-16,21H2,1H3,(H,35,36).
What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 579.71 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).