1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C27H32N4O3 — CID 42789230

IUPAC1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C27H32N4O3/c1-29-23-18-31(16-15-30-13-6-3-7-14-30)26(32)24(23)25(28-27(29)33)21-11-8-12-22(17-21)34-19-20-9-4-2-5-10-20/h2,4-5,8-12,17,25H,3,6-7,13-16,18-19H2,1H3,(H,28,33)
InChIKeyVXESIOCXANFOHJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.54
Rot. Bonds7

About 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42789230) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42789230
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C27H32N4O3/c1-29-23-18-31(16-15-30-13-6-3-7-14-30)26(32)24(23)25(28-27(29)33)21-11-8-12-22(17-21)34-19-20-9-4-2-5-10-20/h2,4-5,8-12,17,25H,3,6-7,13-16,18-19H2,1H3,(H,28,33)
InChIKeyVXESIOCXANFOHJ-UHFFFAOYSA-N
XLogP3.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3456496
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
(4S)-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 92956633
(4S)-4-(3,4-dichlorophenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7417024
(4S)-6-[2-(diethylamino)ethyl]-4-(3-phenylmethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93116654
1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4682813
4-(2,5-dimethoxyphenyl)-1-methyl-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789217
(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112342
6-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4119080
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503
(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292505

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42789230) is 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cccc(OCc3ccccc3)c2)C2=C1CN(CCN1CCCCC1)C2=O.
What is the InChIKey of 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is VXESIOCXANFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-29-23-18-31(16-15-30-13-6-3-7-14-30)26(32)24(23)25(28-27(29)33)21-11-8-12-22(17-21)34-19-20-9-4-2-5-10-20/h2,4-5,8-12,17,25H,3,6-7,13-16,18-19H2,1H3,(H,28,33).
What are the key properties of 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 460.58 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42789230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).