2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C42H54N4O6 — CID 25150453

IUPAC2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCN(CCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c3cc2c1=O)Cc1ccccc1OC
InChIInChI=1S/C42H54N4O6/c1-5-43(29-31-19-11-13-21-37(31)51-3)23-15-7-9-17-25-45-39(47)33-27-35-36(28-34(33)40(45)48)42(50)46(41(35)49)26-18-10-8-16-24-44(6-2)30-32-20-12-14-22-38(32)52-4/h11-14,19-22,27-28H,5-10,15-18,23-26,29-30H2,1-4H3
InChIKeyZVPMATGRPXLGBJ-UHFFFAOYSA-N
MW710.92 g/mol
LogP6.09
Rot. Bonds22

About 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 25150453) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID25150453
Molecular FormulaC42H54N4O6
Molecular Weight710.92 g/mol
Exact Mass710.40
IUPAC Name2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCN(CCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c3cc2c1=O)Cc1ccccc1OC
InChIInChI=1S/C42H54N4O6/c1-5-43(29-31-19-11-13-21-37(31)51-3)23-15-7-9-17-25-45-39(47)33-27-35-36(28-34(33)40(45)48)42(50)46(41(35)49)26-18-10-8-16-24-44(6-2)30-32-20-12-14-22-38(32)52-4/h11-14,19-22,27-28H,5-10,15-18,23-26,29-30H2,1-4H3
InChIKeyZVPMATGRPXLGBJ-UHFFFAOYSA-N
XLogP6.09
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 25150453) is 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCN(CCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c3cc2c1=O)Cc1ccccc1OC.
What is the InChIKey of 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZVPMATGRPXLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-5-43(29-31-19-11-13-21-37(31)51-3)23-15-7-9-17-25-45-39(47)33-27-35-36(28-34(33)40(45)48)42(50)46(41(35)49)26-18-10-8-16-24-44(6-2)30-32-20-12-14-22-38(32)52-4/h11-14,19-22,27-28H,5-10,15-18,23-26,29-30H2,1-4H3.
What are the key properties of 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 710.92 g/mol, XLogP of 6.09, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 25150453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).