2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide

C26H28N4O4 — CID 42818646

IUPAC2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
SMILESCN1C(=O)NC(c2ccccc2)C2=C1CN(C(C(=O)NCC1CCCO1)c1ccccc1)C2=O
InChIInChI=1S/C26H28N4O4/c1-29-20-16-30(25(32)21(20)22(28-26(29)33)17-9-4-2-5-10-17)23(18-11-6-3-7-12-18)24(31)27-15-19-13-8-14-34-19/h2-7,9-12,19,22-23H,8,13-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyFVSWDVXTQHOAIO-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.52
Rot. Bonds6

About 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide

2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide (PubChem CID 42818646) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
PubChem CID42818646
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
SMILESCN1C(=O)NC(c2ccccc2)C2=C1CN(C(C(=O)NCC1CCCO1)c1ccccc1)C2=O
InChIInChI=1S/C26H28N4O4/c1-29-20-16-30(25(32)21(20)22(28-26(29)33)17-9-4-2-5-10-17)23(18-11-6-3-7-12-18)24(31)27-15-19-13-8-14-34-19/h2-7,9-12,19,22-23H,8,13-16H2,1H3,(H,27,31)(H,28,33)
InChIKeyFVSWDVXTQHOAIO-UHFFFAOYSA-N
XLogP2.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide with MolForge

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Related Compounds

(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93134876
(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7144798
(2S)-2-[(4R)-1-ethyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 93134605
(2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 98404434
(2R)-2-[(4R)-4-(4-fluorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 99768252
(2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 99730109
(2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 93134473
(2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93135487
(2S,3S)-4-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylmorpholine-2-carboxamide
CID 100802698
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The IUPAC name of 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide (CID 42818646) is 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide.
What is the SMILES notation for 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The canonical SMILES for 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide is CN1C(=O)NC(c2ccccc2)C2=C1CN(C(C(=O)NCC1CCCO1)c1ccccc1)C2=O.
What is the InChIKey of 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
The InChIKey is FVSWDVXTQHOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-29-20-16-30(25(32)21(20)22(28-26(29)33)17-9-4-2-5-10-17)23(18-11-6-3-7-12-18)24(31)27-15-19-13-8-14-34-19/h2-7,9-12,19,22-23H,8,13-16H2,1H3,(H,27,31)(H,28,33).
What are the key properties of 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide?
2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide has a molecular weight of 460.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide is sourced from PubChem (CID 42818646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).