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

C18H25N5O4 — CID 72866829

IUPAC(3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cnc(N4CCOCC4)nc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H25N5O4/c1-13(24)23-10-15-9-21(11-18(15,12-23)16(25)26)8-14-6-19-17(20-7-14)22-2-4-27-5-3-22/h6-7,15H,2-5,8-12H2,1H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyLGHVADMBPHETJG-CRAIPNDOSA-N
MW375.43 g/mol
LogP-0.32
Rot. Bonds4

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

(3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72866829) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72866829
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cnc(N4CCOCC4)nc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H25N5O4/c1-13(24)23-10-15-9-21(11-18(15,12-23)16(25)26)8-14-6-19-17(20-7-14)22-2-4-27-5-3-22/h6-7,15H,2-5,8-12H2,1H3,(H,25,26)/t15-,18-/m1/s1
InChIKeyLGHVADMBPHETJG-CRAIPNDOSA-N
XLogP-0.32
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(3aS,6aR)-5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56905188
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155832539
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-(2,5-dimethylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50952540
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(2-ethylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50956540
(3aS,6aS)-5-(2-methylpropoxycarbonyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50965126
(3aS,6aS)-2-methyl-5-[2-(methylamino)pyrimidine-5-carbonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974914
(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50981578
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(2-methoxypyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56745584
(3aS*,6aS*)-2-allyl-5-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56882035
(3aS*,6aS*)-2-allyl-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56904438
(3aS*,6aS*)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56914445
(3aR*,6aR*)-2-acetyl-5-{[2-(butylthio)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72850002

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72866829) is (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(Cc3cnc(N4CCOCC4)nc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LGHVADMBPHETJG-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-13(24)23-10-15-9-21(11-18(15,12-23)16(25)26)8-14-6-19-17(20-7-14)22-2-4-27-5-3-22/h6-7,15H,2-5,8-12H2,1H3,(H,25,26)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72866829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).