2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one

C24H33N5O4 — CID 167749439

IUPAC2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CC34CCCC3(C2)CN(C(=O)C2CCC(=O)NC2)C4)c(=O)[nH]1
InChIInChI=1S/C24H33N5O4/c1-15-18(21(32)27-16(2)26-15)5-7-20(31)28-11-23-8-3-9-24(23,12-28)14-29(13-23)22(33)17-4-6-19(30)25-10-17/h17H,3-14H2,1-2H3,(H,25,30)(H,26,27,32)
InChIKeyYPWYGJIXHCHAGY-UHFFFAOYSA-N
MW455.56 g/mol
LogP0.69
Rot. Bonds4

About 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one

2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one (PubChem CID 167749439) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one
PubChem CID167749439
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CC34CCCC3(C2)CN(C(=O)C2CCC(=O)NC2)C4)c(=O)[nH]1
InChIInChI=1S/C24H33N5O4/c1-15-18(21(32)27-16(2)26-15)5-7-20(31)28-11-23-8-3-9-24(23,12-28)14-29(13-23)22(33)17-4-6-19(30)25-10-17/h17H,3-14H2,1-2H3,(H,25,30)(H,26,27,32)
InChIKeyYPWYGJIXHCHAGY-UHFFFAOYSA-N
XLogP0.69
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one (CID 167749439) is 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CC34CCCC3(C2)CN(C(=O)C2CCC(=O)NC2)C4)c(=O)[nH]1.
What is the InChIKey of 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one?
The InChIKey is YPWYGJIXHCHAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15-18(21(32)27-16(2)26-15)5-7-20(31)28-11-23-8-3-9-24(23,12-28)14-29(13-23)22(33)17-4-6-19(30)25-10-17/h17H,3-14H2,1-2H3,(H,25,30)(H,26,27,32).
What are the key properties of 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one?
2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one has a molecular weight of 455.56 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-oxo-3-[7-(6-oxopiperidine-3-carbonyl)-3,7-diazatricyclo[3.3.3.01,5]undecan-3-yl]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).