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

C35H39N5O3 — CID 58043701

IUPAC2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Cc2ccc(C3CCNCC3)cc2)c1=O
InChIInChI=1S/C35H39N5O3/c1-38-21-30(37-29(34(38)42)19-23-9-11-24(12-10-23)25-13-15-36-16-14-25)27-6-4-8-32(28(27)22-41)40-18-17-39-31-7-3-2-5-26(31)20-33(39)35(40)43/h4,6,8-12,20-21,25,36,41H,2-3,5,7,13-19,22H2,1H3
InChIKeyFTIZYOYWZSNWHF-UHFFFAOYSA-N
MW577.73 g/mol
LogP4.34
Rot. Bonds6

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

2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58043701) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58043701
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Name2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Cc2ccc(C3CCNCC3)cc2)c1=O
InChIInChI=1S/C35H39N5O3/c1-38-21-30(37-29(34(38)42)19-23-9-11-24(12-10-23)25-13-15-36-16-14-25)27-6-4-8-32(28(27)22-41)40-18-17-39-31-7-3-2-5-26(31)20-33(39)35(40)43/h4,6,8-12,20-21,25,36,41H,2-3,5,7,13-19,22H2,1H3
InChIKeyFTIZYOYWZSNWHF-UHFFFAOYSA-N
XLogP4.34
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]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-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58043701) is 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Cc2ccc(C3CCNCC3)cc2)c1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is FTIZYOYWZSNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-38-21-30(37-29(34(38)42)19-23-9-11-24(12-10-23)25-13-15-36-16-14-25)27-6-4-8-32(28(27)22-41)40-18-17-39-31-7-3-2-5-26(31)20-33(39)35(40)43/h4,6,8-12,20-21,25,36,41H,2-3,5,7,13-19,22H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 577.73 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-[(4-piperidin-4-ylphenyl)methyl]pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58043701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).