4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H22N4O2 — CID 97217835

IUPAC4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESC[C@@H]1C[C@H]2CCCC[C@@H]2N1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H22N4O2/c1-10-8-11-6-4-5-7-13(11)20(10)14-12(9-17)15(21)19(3)16(22)18(14)2/h10-11,13H,4-8H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyVIUAEFTXDLTWPU-WZRBSPASSA-N
MW302.38 g/mol
LogP1.11
Rot. Bonds1

About 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 97217835) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID97217835
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESC[C@@H]1C[C@H]2CCCC[C@@H]2N1c1c(C#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C16H22N4O2/c1-10-8-11-6-4-5-7-13(11)20(10)14-12(9-17)15(21)19(3)16(22)18(14)2/h10-11,13H,4-8H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyVIUAEFTXDLTWPU-WZRBSPASSA-N
XLogP1.11
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 97217835) is 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is C[C@@H]1C[C@H]2CCCC[C@@H]2N1c1c(C#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is VIUAEFTXDLTWPU-WZRBSPASSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-10-8-11-6-4-5-7-13(11)20(10)14-12(9-17)15(21)19(3)16(22)18(14)2/h10-11,13H,4-8H2,1-3H3/t10-,11-,13+/m1/s1.
What are the key properties of 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 97217835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).