6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H27N3O4 — CID 5072084

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(OC)cc(C2NC(=O)N(C)C3=C2C(=O)N(C2CC4CCC2C4)C3)c1
InChIInChI=1S/C22H27N3O4/c1-24-18-11-25(17-7-12-4-5-13(17)6-12)21(26)19(18)20(23-22(24)27)14-8-15(28-2)10-16(9-14)29-3/h8-10,12-13,17,20H,4-7,11H2,1-3H3,(H,23,27)
InChIKeyAGLAMPVIYGAMNL-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.68
Rot. Bonds4

About 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 5072084) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID5072084
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(OC)cc(C2NC(=O)N(C)C3=C2C(=O)N(C2CC4CCC2C4)C3)c1
InChIInChI=1S/C22H27N3O4/c1-24-18-11-25(17-7-12-4-5-13(17)6-12)21(26)19(18)20(23-22(24)27)14-8-15(28-2)10-16(9-14)29-3/h8-10,12-13,17,20H,4-7,11H2,1-3H3,(H,23,27)
InChIKeyAGLAMPVIYGAMNL-UHFFFAOYSA-N
XLogP2.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

6-(2-bicyclo[2.2.1]heptanyl)-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3985618
6-(2-bicyclo[2.2.1]heptanyl)-4-(2,4-dimethylphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3354148
6-(2-bicyclo[2.2.1]heptanyl)-1-methyl-4-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792925
(4S)-6-[(2S)-butan-2-yl]-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112706
(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7419546
4-(3,5-dimethoxyphenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789261
(4S)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112322
6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4287364
(4S)-6-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 26433492
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618597

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 5072084) is 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc(OC)cc(C2NC(=O)N(C)C3=C2C(=O)N(C2CC4CCC2C4)C3)c1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is AGLAMPVIYGAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24-18-11-25(17-7-12-4-5-13(17)6-12)21(26)19(18)20(23-22(24)27)14-8-15(28-2)10-16(9-14)29-3/h8-10,12-13,17,20H,4-7,11H2,1-3H3,(H,23,27).
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 397.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 5072084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).