(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C16H19N3O4 — CID 163169997

IUPAC(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C16H19N3O4/c1-23-10-13(20)18-8-7-12-14(18)15(21)19(16(22)17-12)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,22)/t12-,14-/m0/s1
InChIKeyUYUPLPOMWFKCLZ-JSGCOSHPSA-N
MW317.34 g/mol
LogP0.35
Rot. Bonds4

About (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163169997) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163169997
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C16H19N3O4/c1-23-10-13(20)18-8-7-12-14(18)15(21)19(16(22)17-12)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,22)/t12-,14-/m0/s1
InChIKeyUYUPLPOMWFKCLZ-JSGCOSHPSA-N
XLogP0.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 163120793
(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163128512
(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163170459
(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163121375
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
(4aS,7aS)-3-(4-fluorophenyl)-5-(2-phenoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163130009
(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
ethyl 4-[2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)acetyl]piperazine-1-carboxylate
CID 91821962
(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11867604
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163169997) is (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COCC(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UYUPLPOMWFKCLZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-10-13(20)18-8-7-12-14(18)15(21)19(16(22)17-12)9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,22)/t12-,14-/m0/s1.
What are the key properties of (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163169997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).