(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H25N3O4 — CID 72881866

IUPAC(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1cccnc1)N1C[C@H]2CN(C(=O)C3CCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c24-17(8-14-4-3-7-21-9-14)22-10-16-11-23(13-20(16,12-22)19(26)27)18(25)15-5-1-2-6-15/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,26,27)/t16-,20-/m0/s1
InChIKeyHXUMEQPVRRJKMS-JXFKEZNVSA-N
MW371.44 g/mol
LogP1.19
Rot. Bonds4

About (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72881866) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72881866
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1cccnc1)N1C[C@H]2CN(C(=O)C3CCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O4/c24-17(8-14-4-3-7-21-9-14)22-10-16-11-23(13-20(16,12-22)19(26)27)18(25)15-5-1-2-6-15/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,26,27)/t16-,20-/m0/s1
InChIKeyHXUMEQPVRRJKMS-JXFKEZNVSA-N
XLogP1.19
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-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-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72901130
2-cyclopentyl-5-[2-(3-methoxyphenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604502
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203
1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 96582023
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908102
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72881866) is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Cc1cccnc1)N1C[C@H]2CN(C(=O)C3CCCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HXUMEQPVRRJKMS-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17(8-14-4-3-7-21-9-14)22-10-16-11-23(13-20(16,12-22)19(26)27)18(25)15-5-1-2-6-15/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,26,27)/t16-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).