1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C34H50N6O2 — CID 110074644

IUPAC1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)Cc2ccccc21
InChIInChI=1S/C34H50N6O2/c1-26-24-27(2)36-34(35-26)38-20-14-29(15-21-38)33(42)37-22-16-31(17-23-37)39-18-10-6-4-5-7-11-19-40(28(3)41)32-13-9-8-12-30(32)25-39/h8-9,12-13,24,29,31H,4-7,10-11,14-23,25H2,1-3H3
InChIKeyIFPZPTCHMFKFIV-UHFFFAOYSA-N
MW574.81 g/mol
LogP5.51
Rot. Bonds3

About 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 110074644) has the molecular formula C34H50N6O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID110074644
Molecular FormulaC34H50N6O2
Molecular Weight574.81 g/mol
Exact Mass574.40
IUPAC Name1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)Cc2ccccc21
InChIInChI=1S/C34H50N6O2/c1-26-24-27(2)36-34(35-26)38-20-14-29(15-21-38)33(42)37-22-16-31(17-23-37)39-18-10-6-4-5-7-11-19-40(28(3)41)32-13-9-8-12-30(32)25-39/h8-9,12-13,24,29,31H,4-7,10-11,14-23,25H2,1-3H3
InChIKeyIFPZPTCHMFKFIV-UHFFFAOYSA-N
XLogP5.51
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone with MolForge

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Related Compounds

[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95554392
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110074636
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 72920814
(4,4-difluoropiperidin-1-yl)-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155975803
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109334352
3,4-dihydro-2H-quinolin-1-yl-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322335
[(3S)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552562
[(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552563
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 96558238
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764

Frequently Asked Questions

What is the IUPAC name of 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 110074644) is 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCCN(C2CCN(C(=O)C3CCN(c4nc(C)cc(C)n4)CC3)CC2)Cc2ccccc21.
What is the InChIKey of 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is IFPZPTCHMFKFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O2/c1-26-24-27(2)36-34(35-26)38-20-14-29(15-21-38)33(42)37-22-16-31(17-23-37)39-18-10-6-4-5-7-11-19-40(28(3)41)32-13-9-8-12-30(32)25-39/h8-9,12-13,24,29,31H,4-7,10-11,14-23,25H2,1-3H3.
What are the key properties of 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 574.81 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110074644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).