2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one

C30H33N3O3 — CID 13008013

IUPAC2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCCN(c2cccccc2=O)CCCN(c2cccccc2=O)CCC1
InChIInChI=1S/C30H33N3O3/c34-28-16-7-1-4-13-25(28)31-19-10-21-32(26-14-5-2-8-17-29(26)35)23-12-24-33(22-11-20-31)27-15-6-3-9-18-30(27)36/h1-9,13-18H,10-12,19-24H2
InChIKeyFPBJQJAJBZVZCP-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.77
Rot. Bonds3

About 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one

2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 13008013) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID13008013
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCCN(c2cccccc2=O)CCCN(c2cccccc2=O)CCC1
InChIInChI=1S/C30H33N3O3/c34-28-16-7-1-4-13-25(28)31-19-10-21-32(26-14-5-2-8-17-29(26)35)23-12-24-33(22-11-20-31)27-15-6-3-9-18-30(27)36/h1-9,13-18H,10-12,19-24H2
InChIKeyFPBJQJAJBZVZCP-UHFFFAOYSA-N
XLogP3.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one (CID 13008013) is 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCCN(c2cccccc2=O)CCCN(c2cccccc2=O)CCC1.
What is the InChIKey of 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is FPBJQJAJBZVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c34-28-16-7-1-4-13-25(28)31-19-10-21-32(26-14-5-2-8-17-29(26)35)23-12-24-33(22-11-20-31)27-15-6-3-9-18-30(27)36/h1-9,13-18H,10-12,19-24H2.
What are the key properties of 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one?
2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 483.61 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,9-bis(7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13008013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).