3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C40H49N9O3 — CID 167063612

IUPAC3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESCC12CNC(N)=C(/C=C(\N)c3ccccc3O)N1CCN(C1CCN(CCCc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)CC1)C2
InChIInChI=1S/C40H49N9O3/c1-40-24-44-37(42)34(23-31(41)29-7-2-3-9-35(29)50)48(40)21-20-47(25-40)27-14-18-46(19-15-27)17-5-6-26-10-11-32-30(22-26)28-8-4-16-43-38(28)49(32)33-12-13-36(51)45-39(33)52/h2-4,7-11,16,22-23,27,33,44,50H,5-6,12-15,17-21,24-25,41-42H2,1H3,(H,45,51,52)/b31-23-
InChIKeyFWGQZOUCXMZWMO-SXBRIOAWSA-N
MW703.89 g/mol
LogP3.38
Rot. Bonds8

About 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 167063612) has the molecular formula C40H49N9O3 and a molecular weight of 703.89 g/mol. Its IUPAC name is 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID167063612
Molecular FormulaC40H49N9O3
Molecular Weight703.89 g/mol
Exact Mass703.40
IUPAC Name3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESCC12CNC(N)=C(/C=C(\N)c3ccccc3O)N1CCN(C1CCN(CCCc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)CC1)C2
InChIInChI=1S/C40H49N9O3/c1-40-24-44-37(42)34(23-31(41)29-7-2-3-9-35(29)50)48(40)21-20-47(25-40)27-14-18-46(19-15-27)17-5-6-26-10-11-32-30(22-26)28-8-4-16-43-38(28)49(32)33-12-13-36(51)45-39(33)52/h2-4,7-11,16,22-23,27,33,44,50H,5-6,12-15,17-21,24-25,41-42H2,1H3,(H,45,51,52)/b31-23-
InChIKeyFWGQZOUCXMZWMO-SXBRIOAWSA-N
XLogP3.38
TPSA158.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 167063612) is 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is CC12CNC(N)=C(/C=C(\N)c3ccccc3O)N1CCN(C1CCN(CCCc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)CC1)C2.
What is the InChIKey of 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The InChIKey is FWGQZOUCXMZWMO-SXBRIOAWSA-N. The full InChI is InChI=1S/C40H49N9O3/c1-40-24-44-37(42)34(23-31(41)29-7-2-3-9-35(29)50)48(40)21-20-47(25-40)27-14-18-46(19-15-27)17-5-6-26-10-11-32-30(22-26)28-8-4-16-43-38(28)49(32)33-12-13-36(51)45-39(33)52/h2-4,7-11,16,22-23,27,33,44,50H,5-6,12-15,17-21,24-25,41-42H2,1H3,(H,45,51,52)/b31-23-.
What are the key properties of 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 703.89 g/mol, XLogP of 3.38, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 167063612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).