2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C30H34N4O4 — CID 3060117

IUPAC2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CC#CCN4CCCCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCCCC1
InChIInChI=1S/C30H34N4O4/c35-27-23-21-25-26(30(38)34(29(25)37)20-12-10-18-32-15-7-3-4-8-16-32)22-24(23)28(36)33(27)19-11-9-17-31-13-5-1-2-6-14-31/h21-22H,1-8,13-20H2
InChIKeyINOQIRVUXKPPQH-UHFFFAOYSA-N
MW514.63 g/mol
LogP1.67
Rot. Bonds4

About 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 3060117) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID3060117
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(CC#CCN4CCCCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCCCC1
InChIInChI=1S/C30H34N4O4/c35-27-23-21-25-26(30(38)34(29(25)37)20-12-10-18-32-15-7-3-4-8-16-32)22-24(23)28(36)33(27)19-11-9-17-31-13-5-1-2-6-14-31/h21-22H,1-8,13-20H2
InChIKeyINOQIRVUXKPPQH-UHFFFAOYSA-N
XLogP1.67
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 3060117) is 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(CC#CCN4CCCCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCCCC1.
What is the InChIKey of 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is INOQIRVUXKPPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c35-27-23-21-25-26(30(38)34(29(25)37)20-12-10-18-32-15-7-3-4-8-16-32)22-24(23)28(36)33(27)19-11-9-17-31-13-5-1-2-6-14-31/h21-22H,1-8,13-20H2.
What are the key properties of 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 514.63 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(azepan-1-yl)but-2-ynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 3060117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).