(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H22N4O4 — CID 72858595

IUPAC(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cc(=O)n4cccc(C)c4n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O4/c1-12-4-3-5-23-16(25)6-15(20-17(12)23)9-21-7-14-8-22(13(2)24)11-19(14,10-21)18(26)27/h3-6,14H,7-11H2,1-2H3,(H,26,27)/t14-,19-/m1/s1
InChIKeyOXDMDTSPOHDZSA-AUUYWEPGSA-N
MW370.41 g/mol
LogP0.37
Rot. Bonds3

About (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72858595) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72858595
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cc(=O)n4cccc(C)c4n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O4/c1-12-4-3-5-23-16(25)6-15(20-17(12)23)9-21-7-14-8-22(13(2)24)11-19(14,10-21)18(26)27/h3-6,14H,7-11H2,1-2H3,(H,26,27)/t14-,19-/m1/s1
InChIKeyOXDMDTSPOHDZSA-AUUYWEPGSA-N
XLogP0.37
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72858595) is (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(Cc3cc(=O)n4cccc(C)c4n3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OXDMDTSPOHDZSA-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12-4-3-5-23-16(25)6-15(20-17(12)23)9-21-7-14-8-22(13(2)24)11-19(14,10-21)18(26)27/h3-6,14H,7-11H2,1-2H3,(H,26,27)/t14-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72858595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).