2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one

C21H28N4O2 — CID 163317448

IUPAC2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CC(c2ccccc2)NCCCCN(C(=O)c2ccc[nH]2)CCCN1
InChIInChI=1S/C21H28N4O2/c26-20-16-19(17-8-2-1-3-9-17)23-11-4-5-14-25(15-7-13-24-20)21(27)18-10-6-12-22-18/h1-3,6,8-10,12,19,22-23H,4-5,7,11,13-16H2,(H,24,26)
InChIKeyQGJFBXZTHHXDJX-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.48
Rot. Bonds2

About 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one

2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one (PubChem CID 163317448) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
PubChem CID163317448
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CC(c2ccccc2)NCCCCN(C(=O)c2ccc[nH]2)CCCN1
InChIInChI=1S/C21H28N4O2/c26-20-16-19(17-8-2-1-3-9-17)23-11-4-5-14-25(15-7-13-24-20)21(27)18-10-6-12-22-18/h1-3,6,8-10,12,19,22-23H,4-5,7,11,13-16H2,(H,24,26)
InChIKeyQGJFBXZTHHXDJX-UHFFFAOYSA-N
XLogP2.48
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one (CID 163317448) is 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one is O=C1CC(c2ccccc2)NCCCCN(C(=O)c2ccc[nH]2)CCCN1.
What is the InChIKey of 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one?
The InChIKey is QGJFBXZTHHXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-20-16-19(17-8-2-1-3-9-17)23-11-4-5-14-25(15-7-13-24-20)21(27)18-10-6-12-22-18/h1-3,6,8-10,12,19,22-23H,4-5,7,11,13-16H2,(H,24,26).
What are the key properties of 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one?
2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one has a molecular weight of 368.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 163317448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).