1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one

C27H32N4O3 — CID 163311645

IUPAC1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCCCNC(c3ccccc3)CC(=O)NCCC2)cc2ccccc21
InChIInChI=1S/C27H32N4O3/c1-30-24-13-6-5-12-21(24)18-22(26(30)33)27(34)31-16-8-7-14-28-23(20-10-3-2-4-11-20)19-25(32)29-15-9-17-31/h2-6,10-13,18,23,28H,7-9,14-17,19H2,1H3,(H,29,32)
InChIKeyOCRMWWHEIZVHJA-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.00
Rot. Bonds2

About 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one

1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one (PubChem CID 163311645) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
PubChem CID163311645
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCCCNC(c3ccccc3)CC(=O)NCCC2)cc2ccccc21
InChIInChI=1S/C27H32N4O3/c1-30-24-13-6-5-12-21(24)18-22(26(30)33)27(34)31-16-8-7-14-28-23(20-10-3-2-4-11-20)19-25(32)29-15-9-17-31/h2-6,10-13,18,23,28H,7-9,14-17,19H2,1H3,(H,29,32)
InChIKeyOCRMWWHEIZVHJA-UHFFFAOYSA-N
XLogP3.00
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163304967
9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163312967
4-phenyl-1,5-diazecan-2-one
CID 101358017
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
1-(1-methyl-2-oxoquinoline-3-carbonyl)-1,9-diazaspiro[4.5]decan-10-one
CID 163316155
(3R,4S)-4-hydroxy-1-(1-methyl-2-oxoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165422453

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one?
The IUPAC name of 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one (CID 163311645) is 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one.
What is the SMILES notation for 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one?
The canonical SMILES for 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one is Cn1c(=O)c(C(=O)N2CCCCNC(c3ccccc3)CC(=O)NCCC2)cc2ccccc21.
What is the InChIKey of 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one?
The InChIKey is OCRMWWHEIZVHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-30-24-13-6-5-12-21(24)18-22(26(30)33)27(34)31-16-8-7-14-28-23(20-10-3-2-4-11-20)19-25(32)29-15-9-17-31/h2-6,10-13,18,23,28H,7-9,14-17,19H2,1H3,(H,29,32).
What are the key properties of 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one?
1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one has a molecular weight of 460.58 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one is sourced from PubChem (CID 163311645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).