9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide

C38H40N8O2 — CID 10841827

IUPAC9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCCN4CCN(CCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
InChIInChI=1S/C38H40N8O2/c1-25-9-3-13-29-33(25)43-35-27(11-5-15-31(35)41-29)37(47)39-17-7-19-45-21-23-46(24-22-45)20-8-18-40-38(48)28-12-6-16-32-36(28)44-34-26(2)10-4-14-30(34)42-32/h3-6,9-16H,7-8,17-24H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyQNTNMSLLUUEJHI-UHFFFAOYSA-N
MW640.79 g/mol
LogP5.05
Rot. Bonds10

About 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide

9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide (PubChem CID 10841827) has the molecular formula C38H40N8O2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide.

Molecular Properties

Compound Name9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide
PubChem CID10841827
Molecular FormulaC38H40N8O2
Molecular Weight640.79 g/mol
Exact Mass640.33
IUPAC Name9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCCN4CCN(CCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
InChIInChI=1S/C38H40N8O2/c1-25-9-3-13-29-33(25)43-35-27(11-5-15-31(35)41-29)37(47)39-17-7-19-45-21-23-46(24-22-45)20-8-18-40-38(48)28-12-6-16-32-36(28)44-34-26(2)10-4-14-30(34)42-32/h3-6,9-16H,7-8,17-24H2,1-2H3,(H,39,47)(H,40,48)
InChIKeyQNTNMSLLUUEJHI-UHFFFAOYSA-N
XLogP5.05
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide?
The IUPAC name of 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide (CID 10841827) is 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide.
What is the SMILES notation for 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide?
The canonical SMILES for 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide is Cc1cccc2nc3cccc(C(=O)NCCCN4CCN(CCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12.
What is the InChIKey of 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide?
The InChIKey is QNTNMSLLUUEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O2/c1-25-9-3-13-29-33(25)43-35-27(11-5-15-31(35)41-29)37(47)39-17-7-19-45-21-23-46(24-22-45)20-8-18-40-38(48)28-12-6-16-32-36(28)44-34-26(2)10-4-14-30(34)42-32/h3-6,9-16H,7-8,17-24H2,1-2H3,(H,39,47)(H,40,48).
What are the key properties of 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide?
9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide is sourced from PubChem (CID 10841827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).