(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H29N5O3 — CID 72854049

IUPAC(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1cnc(N3CCCCC3)nc1)C2
InChIInChI=1S/C19H29N5O3/c25-7-6-22-11-16-12-23(14-19(16,13-22)17(26)27)10-15-8-20-18(21-9-15)24-4-2-1-3-5-24/h8-9,16,25H,1-7,10-14H2,(H,26,27)/t16-,19-/m1/s1
InChIKeyPCXQNBBZWCKGFP-VQIMIIECSA-N
MW375.47 g/mol
LogP0.28
Rot. Bonds6

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

(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72854049) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72854049
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1cnc(N3CCCCC3)nc1)C2
InChIInChI=1S/C19H29N5O3/c25-7-6-22-11-16-12-23(14-19(16,13-22)17(26)27)10-15-8-20-18(21-9-15)24-4-2-1-3-5-24/h8-9,16,25H,1-7,10-14H2,(H,26,27)/t16-,19-/m1/s1
InChIKeyPCXQNBBZWCKGFP-VQIMIIECSA-N
XLogP0.28
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-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-(2,5-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*)-2-(5-ethylpyrimidin-2-yl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 50982865
(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
(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
(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50985405
(3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(2-methoxypyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 56745584
(3aR*,6aR*)-2-allyl-5-[6-(1-piperidinyl)-4-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72846922
(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
(3aS*,6aS*)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72854508
(3aR*,6aR*)-2-methyl-5-[6-(4-morpholinyl)-4-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72863209

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72854049) is (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1cnc(N3CCCCC3)nc1)C2.
What is the InChIKey of (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PCXQNBBZWCKGFP-VQIMIIECSA-N. The full InChI is InChI=1S/C19H29N5O3/c25-7-6-22-11-16-12-23(14-19(16,13-22)17(26)27)10-15-8-20-18(21-9-15)24-4-2-1-3-5-24/h8-9,16,25H,1-7,10-14H2,(H,26,27)/t16-,19-/m1/s1.
What are the key properties of (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72854049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).