1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

C23H32N4O2 — CID 133073185

IUPAC1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-18(2)27-22(13-14-24-27)23(29)25-15-9-5-4-6-10-16-26(19(3)28)21-12-8-7-11-20(21)17-25/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3
InChIKeyDFNOVHZZCFFUMR-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.42
Rot. Bonds2

About 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (PubChem CID 133073185) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
PubChem CID133073185
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21
InChIInChI=1S/C23H32N4O2/c1-18(2)27-22(13-14-24-27)23(29)25-15-9-5-4-6-10-16-26(19(3)28)21-12-8-7-11-20(21)17-25/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3
InChIKeyDFNOVHZZCFFUMR-UHFFFAOYSA-N
XLogP4.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073560
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133072491
1-[10-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063768
1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133068622
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1-[2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-2-oxoethyl]pyrrolidin-2-one
CID 110063777
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
1-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 175655966
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The IUPAC name of 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (CID 133073185) is 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.
What is the SMILES notation for 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The canonical SMILES for 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2ccnn2C(C)C)Cc2ccccc21.
What is the InChIKey of 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
The InChIKey is DFNOVHZZCFFUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-18(2)27-22(13-14-24-27)23(29)25-15-9-5-4-6-10-16-26(19(3)28)21-12-8-7-11-20(21)17-25/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3.
What are the key properties of 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?
1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone has a molecular weight of 396.54 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133073185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).