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

C22H28N4O2 — CID 163310756

IUPAC4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN(C(=O)c2ccncc2)CCCCN1
InChIInChI=1S/C22H28N4O2/c27-21-17-20(18-7-2-1-3-8-18)24-12-6-16-26(15-5-4-11-25-21)22(28)19-9-13-23-14-10-19/h1-3,7-10,13-14,20,24H,4-6,11-12,15-17H2,(H,25,27)
InChIKeySNDANTNRWFOCKA-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.54
Rot. Bonds2

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

4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one (PubChem CID 163310756) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Name4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
PubChem CID163310756
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
SMILESO=C1CC(c2ccccc2)NCCCN(C(=O)c2ccncc2)CCCCN1
InChIInChI=1S/C22H28N4O2/c27-21-17-20(18-7-2-1-3-8-18)24-12-6-16-26(15-5-4-11-25-21)22(28)19-9-13-23-14-10-19/h1-3,7-10,13-14,20,24H,4-6,11-12,15-17H2,(H,25,27)
InChIKeySNDANTNRWFOCKA-UHFFFAOYSA-N
XLogP2.54
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
4-phenyl-1,5-diazecan-2-one
CID 101358017
1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
CID 163311645
9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163312967
4-phenyl-1,5-diazocan-2-one
CID 13048236
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 162638422
(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
CID 162873623
9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163304967
9-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163319419
(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
CID 162864267

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one (CID 163310756) is 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one is O=C1CC(c2ccccc2)NCCCN(C(=O)c2ccncc2)CCCCN1.
What is the InChIKey of 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one?
The InChIKey is SNDANTNRWFOCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21-17-20(18-7-2-1-3-8-18)24-12-6-16-26(15-5-4-11-25-21)22(28)19-9-13-23-14-10-19/h1-3,7-10,13-14,20,24H,4-6,11-12,15-17H2,(H,25,27).
What are the key properties of 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one?
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one has a molecular weight of 380.49 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 163310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).