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

C19H29N5O3 — CID 72854508

IUPAC(3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cnc(N4CCCC4)nc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H29N5O3/c1-27-7-6-22-11-16-12-23(14-19(16,13-22)17(25)26)10-15-8-20-18(21-9-15)24-4-2-3-5-24/h8-9,16H,2-7,10-14H2,1H3,(H,25,26)/t16-,19-/m1/s1
InChIKeyDLXAUPXCPDYIAQ-VQIMIIECSA-N
MW375.47 g/mol
LogP0.54
Rot. Bonds7

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

(3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72854508) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-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-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72854508
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cnc(N4CCCC4)nc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H29N5O3/c1-27-7-6-22-11-16-12-23(14-19(16,13-22)17(25)26)10-15-8-20-18(21-9-15)24-4-2-3-5-24/h8-9,16H,2-7,10-14H2,1H3,(H,25,26)/t16-,19-/m1/s1
InChIKeyDLXAUPXCPDYIAQ-VQIMIIECSA-N
XLogP0.54
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-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-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72852007
(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-(2-methoxyethyl)-5-[4-(methylamino)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72837799
(3aR,6aR)-5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849868
(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*,6aR*)-2-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133133620
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133134230
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*,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,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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-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-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72854508) is (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-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-methoxyethyl)-5-[(2-pyrrolidin-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-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(Cc3cnc(N4CCCC4)nc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DLXAUPXCPDYIAQ-VQIMIIECSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-27-7-6-22-11-16-12-23(14-19(16,13-22)17(25)26)10-15-8-20-18(21-9-15)24-4-2-3-5-24/h8-9,16H,2-7,10-14H2,1H3,(H,25,26)/t16-,19-/m1/s1.
What are the key properties of (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-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 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72854508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).