(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid

C22H34N4O3 — CID 171710484

IUPAC(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(C)ncnc4C)C3)CN12.O=CO
InChIInChI=1S/C21H32N4O.CH2O2/c1-4-6-18-7-5-8-19-17-9-16(11-25(18)19)10-24(12-17)21(26)20-14(2)22-13-23-15(20)3;2-1-3/h13,16-19H,4-12H2,1-3H3;1H,(H,2,3)/t16-,17+,18-,19-;/m0./s1
InChIKeyJGDFCUVBZWJHKT-BCWBXWNGSA-N
MW402.54 g/mol
LogP2.91
Rot. Bonds3

About (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid

(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid (PubChem CID 171710484) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
PubChem CID171710484
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(C)ncnc4C)C3)CN12.O=CO
InChIInChI=1S/C21H32N4O.CH2O2/c1-4-6-18-7-5-8-19-17-9-16(11-25(18)19)10-24(12-17)21(26)20-14(2)22-13-23-15(20)3;2-1-3/h13,16-19H,4-12H2,1-3H3;1H,(H,2,3)/t16-,17+,18-,19-;/m0./s1
InChIKeyJGDFCUVBZWJHKT-BCWBXWNGSA-N
XLogP2.91
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid (CID 171710484) is (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(C)ncnc4C)C3)CN12.O=CO.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid?
The InChIKey is JGDFCUVBZWJHKT-BCWBXWNGSA-N. The full InChI is InChI=1S/C21H32N4O.CH2O2/c1-4-6-18-7-5-8-19-17-9-16(11-25(18)19)10-24(12-17)21(26)20-14(2)22-13-23-15(20)3;2-1-3/h13,16-19H,4-12H2,1-3H3;1H,(H,2,3)/t16-,17+,18-,19-;/m0./s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid?
(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid has a molecular weight of 402.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid is sourced from PubChem (CID 171710484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).