(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H24N4O3 — CID 72852314

IUPAC(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3cncnc3)C[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C17H24N4O3/c22-16(23)17-10-20(7-13-5-18-12-19-6-13)8-14(17)9-21(11-17)15-1-3-24-4-2-15/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)/t14-,17-/m0/s1
InChIKeyOEKOQDQSYCSVED-YOEHRIQHSA-N
MW332.40 g/mol
LogP0.47
Rot. Bonds4

About (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72852314) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72852314
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3cncnc3)C[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C17H24N4O3/c22-16(23)17-10-20(7-13-5-18-12-19-6-13)8-14(17)9-21(11-17)15-1-3-24-4-2-15/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)/t14-,17-/m0/s1
InChIKeyOEKOQDQSYCSVED-YOEHRIQHSA-N
XLogP0.47
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR*,6aR*)-2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(3-methoxypropyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72862590
(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133130279
(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155827070
5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603918
(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171694355
(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
(3aR)-5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168451985
(3aR,6aR)-2-[(2-aminopyrimidin-5-yl)methyl]-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949837
(3aR*,6aR*)-2-(3-methylbutyl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50956273
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72852314) is (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(Cc3cncnc3)C[C@H]1CN(C1CCOCC1)C2.
What is the InChIKey of (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OEKOQDQSYCSVED-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-16(23)17-10-20(7-13-5-18-12-19-6-13)8-14(17)9-21(11-17)15-1-3-24-4-2-15/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72852314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).