9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide

C36H36N8O2 — CID 10555753

IUPAC9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCN4CCN(CCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
InChIInChI=1S/C36H36N8O2/c1-23-7-3-11-27-31(23)41-33-25(9-5-13-29(33)39-27)35(45)37-15-17-43-19-21-44(22-20-43)18-16-38-36(46)26-10-6-14-30-34(26)42-32-24(2)8-4-12-28(32)40-30/h3-14H,15-22H2,1-2H3,(H,37,45)(H,38,46)
InChIKeyAPLNWCQVOTUHPG-UHFFFAOYSA-N
MW612.74 g/mol
LogP4.27
Rot. Bonds8

About 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide

9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide (PubChem CID 10555753) has the molecular formula C36H36N8O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide.

Molecular Properties

Compound Name9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide
PubChem CID10555753
Molecular FormulaC36H36N8O2
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC Name9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCN4CCN(CCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
InChIInChI=1S/C36H36N8O2/c1-23-7-3-11-27-31(23)41-33-25(9-5-13-29(33)39-27)35(45)37-15-17-43-19-21-44(22-20-43)18-16-38-36(46)26-10-6-14-30-34(26)42-32-24(2)8-4-12-28(32)40-30/h3-14H,15-22H2,1-2H3,(H,37,45)(H,38,46)
InChIKeyAPLNWCQVOTUHPG-UHFFFAOYSA-N
XLogP4.27
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide?
The IUPAC name of 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide (CID 10555753) is 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide.
What is the SMILES notation for 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide?
The canonical SMILES for 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide is Cc1cccc2nc3cccc(C(=O)NCCN4CCN(CCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12.
What is the InChIKey of 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide?
The InChIKey is APLNWCQVOTUHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O2/c1-23-7-3-11-27-31(23)41-33-25(9-5-13-29(33)39-27)35(45)37-15-17-43-19-21-44(22-20-43)18-16-38-36(46)26-10-6-14-30-34(26)42-32-24(2)8-4-12-28(32)40-30/h3-14H,15-22H2,1-2H3,(H,37,45)(H,38,46).
What are the key properties of 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide?
9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[2-[4-[2-[(9-methylphenazine-1-carbonyl)amino]ethyl]piperazin-1-yl]ethyl]phenazine-1-carboxamide is sourced from PubChem (CID 10555753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).