(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C18H25ClN2O5 — CID 120681139

IUPAC(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC)c1.Cl
InChIInChI=1S/C18H24N2O5.ClH/c1-24-13-5-6-14(15(8-13)25-2)19-16(21)10-20-9-12-4-3-7-18(12,11-20)17(22)23;/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23);1H/t12-,18+;/m0./s1
InChIKeyZFZQTSHGIDQHEG-MTGOSUSASA-N
MW384.86 g/mol
LogP2.25
Rot. Bonds6

About (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681139) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681139
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC)c1.Cl
InChIInChI=1S/C18H24N2O5.ClH/c1-24-13-5-6-14(15(8-13)25-2)19-16(21)10-20-9-12-4-3-7-18(12,11-20)17(22)23;/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23);1H/t12-,18+;/m0./s1
InChIKeyZFZQTSHGIDQHEG-MTGOSUSASA-N
XLogP2.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681387
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[2-oxo-2-(3-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681354
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
N-(2,4-dimethoxyphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazepan-1-yl]acetamide
CID 30721755
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 120772965

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681139) is (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is COc1ccc(NC(=O)CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC)c1.Cl.
What is the InChIKey of (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is ZFZQTSHGIDQHEG-MTGOSUSASA-N. The full InChI is InChI=1S/C18H24N2O5.ClH/c1-24-13-5-6-14(15(8-13)25-2)19-16(21)10-20-9-12-4-3-7-18(12,11-20)17(22)23;/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,19,21)(H,22,23);1H/t12-,18+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 384.86 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).