(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H17Cl2N3O3 — CID 122063370

IUPAC(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1cnn(-c3ccc(Cl)cc3)c(=O)c1Cl)C2
InChIInChI=1S/C18H17Cl2N3O3/c19-12-3-5-13(6-4-12)23-16(24)15(20)14(8-21-23)22-9-11-2-1-7-18(11,10-22)17(25)26/h3-6,8,11H,1-2,7,9-10H2,(H,25,26)/t11-,18+/m0/s1
InChIKeyLAQYGMUQTUTZIW-BBATYDOGSA-N
MW394.26 g/mol
LogP3.23
Rot. Bonds3

About (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063370) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063370
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1cnn(-c3ccc(Cl)cc3)c(=O)c1Cl)C2
InChIInChI=1S/C18H17Cl2N3O3/c19-12-3-5-13(6-4-12)23-16(24)15(20)14(8-21-23)22-9-11-2-1-7-18(11,10-22)17(25)26/h3-6,8,11H,1-2,7,9-10H2,(H,25,26)/t11-,18+/m0/s1
InChIKeyLAQYGMUQTUTZIW-BBATYDOGSA-N
XLogP3.23
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
4-chloro-2-(4-chlorophenyl)-5-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-one
CID 133474434
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
CID 71883492
4-chloro-2-(4-chlorophenyl)-5-[4-(4-methylpentanoyl)piperazin-1-yl]pyridazin-3-one
CID 133270310
(3aS,6aR)-2-(5-chloro-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683655
(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681982
(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679931
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
4-[4-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]benzenesulfonamide
CID 112840789

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063370) is (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(c1cnn(-c3ccc(Cl)cc3)c(=O)c1Cl)C2.
What is the InChIKey of (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is LAQYGMUQTUTZIW-BBATYDOGSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-12-3-5-13(6-4-12)23-16(24)15(20)14(8-21-23)22-9-11-2-1-7-18(11,10-22)17(25)26/h3-6,8,11H,1-2,7,9-10H2,(H,25,26)/t11-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 394.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).