(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H22N4O4 — CID 122086494

IUPAC(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccnc(Oc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2)n1
InChIInChI=1S/C20H22N4O4/c1-13-8-10-21-18(22-13)28-16-6-4-15(5-7-16)23-19(27)24-11-14-3-2-9-20(14,12-24)17(25)26/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyORYYBQCTHSFUGD-VBKZILBWSA-N
MW382.42 g/mol
LogP3.30
Rot. Bonds4

About (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122086494) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122086494
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccnc(Oc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2)n1
InChIInChI=1S/C20H22N4O4/c1-13-8-10-21-18(22-13)28-16-6-4-15(5-7-16)23-19(27)24-11-14-3-2-9-20(14,12-24)17(25)26/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,27)(H,25,26)/t14-,20+/m0/s1
InChIKeyORYYBQCTHSFUGD-VBKZILBWSA-N
XLogP3.30
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122084795
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[[4-(1,3-oxazol-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088390
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077650
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-(1-benzofuran-6-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094519
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122086494) is (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccnc(Oc2ccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc2)n1.
What is the InChIKey of (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ORYYBQCTHSFUGD-VBKZILBWSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-8-10-21-18(22-13)28-16-6-4-15(5-7-16)23-19(27)24-11-14-3-2-9-20(14,12-24)17(25)26/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,23,27)(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-(4-methylpyrimidin-2-yl)oxyphenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122086494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).