(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H23N5O4 — CID 72889134

IUPAC(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cnc(N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C16H23N5O4/c1-19(2)8-13(22)20-6-11-7-21(10-16(11,9-20)14(23)24)15-17-4-12(25-3)5-18-15/h4-5,11H,6-10H2,1-3H3,(H,23,24)/t11-,16-/m1/s1
InChIKeyZZPVBDSFNJDPHI-BDJLRTHQSA-N
MW349.39 g/mol
LogP-0.60
Rot. Bonds5

About (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72889134) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72889134
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cnc(N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C16H23N5O4/c1-19(2)8-13(22)20-6-11-7-21(10-16(11,9-20)14(23)24)15-17-4-12(25-3)5-18-15/h4-5,11H,6-10H2,1-3H3,(H,23,24)/t11-,16-/m1/s1
InChIKeyZZPVBDSFNJDPHI-BDJLRTHQSA-N
XLogP-0.60
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(2-methoxypyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56745584
(3aR*,6aR*)-2-acetyl-5-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72866829
(3aR,6aR)-2-ethyl-5-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72919396
1-[(5-Methoxypyrimidin-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092506
1-[(5-Methoxypyrimidin-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093648
(5S,9S)-2-(2-methoxyethyl)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688186
(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688328
(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131690954
(3aR,6aR)-5-(2-methoxyethyl)-2-(5-methoxypyrimidine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691119
(3aR,6aR)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112344
(3aR*,6aR*)-2-ethyl-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133121989
(3aS,6aS)-5-(cyclopropanecarbonyl)-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133125743

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72889134) is (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1cnc(N2C[C@H]3CN(C(=O)CN(C)C)C[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ZZPVBDSFNJDPHI-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-19(2)8-13(22)20-6-11-7-21(10-16(11,9-20)14(23)24)15-17-4-12(25-3)5-18-15/h4-5,11H,6-10H2,1-3H3,(H,23,24)/t11-,16-/m1/s1.
What are the key properties of (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(dimethylamino)acetyl]-2-(5-methoxypyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72889134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).