(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C29H33N5O7 — CID 98406261

IUPAC(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(Cc4ccc5c(c4)OCO5)CC2)C3)c1OC
InChIInChI=1S/C29H33N5O7/c1-31-20-15-34(28(36)25(20)26(30-29(31)37)19-5-4-6-22(38-2)27(19)39-3)16-24(35)33-11-9-32(10-12-33)14-18-7-8-21-23(13-18)41-17-40-21/h4-8,13,26H,9-12,14-17H2,1-3H3,(H,30,37)/t26-/m1/s1
InChIKeyAALMAMOVBBTRAA-AREMUKBSSA-N
MW563.61 g/mol
LogP1.57
Rot. Bonds7

About (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 98406261) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID98406261
Molecular FormulaC29H33N5O7
Molecular Weight563.61 g/mol
Exact Mass563.24
IUPAC Name(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(Cc4ccc5c(c4)OCO5)CC2)C3)c1OC
InChIInChI=1S/C29H33N5O7/c1-31-20-15-34(28(36)25(20)26(30-29(31)37)19-5-4-6-22(38-2)27(19)39-3)16-24(35)33-11-9-32(10-12-33)14-18-7-8-21-23(13-18)41-17-40-21/h4-8,13,26H,9-12,14-17H2,1-3H3,(H,30,37)/t26-/m1/s1
InChIKeyAALMAMOVBBTRAA-AREMUKBSSA-N
XLogP1.57
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

4-(2,3-dimethoxyphenyl)-6-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873808
6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045825
1-methyl-4-(4-methylphenyl)-6-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075500
2-[4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
CID 46075656
6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789208
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 31374630
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075524
5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-(2,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055621
(3S,4S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 92906964
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one
CID 59011798

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 98406261) is (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(Cc4ccc5c(c4)OCO5)CC2)C3)c1OC.
What is the InChIKey of (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is AALMAMOVBBTRAA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-31-20-15-34(28(36)25(20)26(30-29(31)37)19-5-4-6-22(38-2)27(19)39-3)16-24(35)33-11-9-32(10-12-33)14-18-7-8-21-23(13-18)41-17-40-21/h4-8,13,26H,9-12,14-17H2,1-3H3,(H,30,37)/t26-/m1/s1.
What are the key properties of (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 563.61 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 98406261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).