11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H29N3O2 — CID 171154216

IUPAC11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)cc1
InChIInChI=1S/C24H29N3O2/c1-16-6-7-17(2)27(16)21-10-8-19(9-11-21)24(29)25-13-18-12-20(15-25)22-4-3-5-23(28)26(22)14-18/h6-11,18,20,22H,3-5,12-15H2,1-2H3
InChIKeyCEYIINYPLRZEGC-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.57
Rot. Bonds2

About 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171154216) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171154216
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)cc1
InChIInChI=1S/C24H29N3O2/c1-16-6-7-17(2)27(16)21-10-8-19(9-11-21)24(29)25-13-18-12-20(15-25)22-4-3-5-23(28)26(22)14-18/h6-11,18,20,22H,3-5,12-15H2,1-2H3
InChIKeyCEYIINYPLRZEGC-UHFFFAOYSA-N
XLogP3.57
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171154216) is 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(C)n1-c1ccc(C(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)cc1.
What is the InChIKey of 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CEYIINYPLRZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16-6-7-17(2)27(16)21-10-8-19(9-11-21)24(29)25-13-18-12-20(15-25)22-4-3-5-23(28)26(22)14-18/h6-11,18,20,22H,3-5,12-15H2,1-2H3.
What are the key properties of 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 391.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171154216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).