8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

C25H30N4O4 — CID 110201844

IUPAC8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H30N4O4/c1-33-23-11-10-20(17-27-23)24(31)28-13-5-14-29(25(32)19-8-9-19)21(16-22(30)26-12-15-28)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19,21H,5,8-9,12-16H2,1H3,(H,26,30)
InChIKeyOUWNGSUQQXZUMA-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.42
Rot. Bonds4

About 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one

8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201844) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201844
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1
InChIInChI=1S/C25H30N4O4/c1-33-23-11-10-20(17-27-23)24(31)28-13-5-14-29(25(32)19-8-9-19)21(16-22(30)26-12-15-28)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19,21H,5,8-9,12-16H2,1H3,(H,26,30)
InChIKeyOUWNGSUQQXZUMA-UHFFFAOYSA-N
XLogP2.42
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(cyclopropanecarbonyl)-1-(5-methylpyrazine-2-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201845
1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201995
8-(cyclopropanecarbonyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201849
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
[6-(6-methoxy-3-pyridinyl)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95218046
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
(6-methoxy-3-pyridinyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37333871
[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 92623621
(7R)-1-(2-cyclobutyloxypyridine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 97065919
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
N-(6-methoxypyridazin-3-yl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 102562775
[6-[(2R)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 92623624

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201844) is 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is COc1ccc(C(=O)N2CCCN(C(=O)C3CC3)C(c3ccccc3)CC(=O)NCC2)cn1.
What is the InChIKey of 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is OUWNGSUQQXZUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-33-23-11-10-20(17-27-23)24(31)28-13-5-14-29(25(32)19-8-9-19)21(16-22(30)26-12-15-28)18-6-3-2-4-7-18/h2-4,6-7,10-11,17,19,21H,5,8-9,12-16H2,1H3,(H,26,30).
What are the key properties of 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one?
8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 450.54 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropanecarbonyl)-1-(6-methoxypyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).