(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

C20H28ClN3O5 — CID 120681387

IUPAC(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
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C20H27N3O5.ClH/c1-13-5-6-16(28-2)15(8-13)22-17(24)9-21-18(25)11-23-10-14-4-3-7-20(14,12-23)19(26)27;/h5-6,8,14H,3-4,7,9-12H2,1-2H3,(H,21,25)(H,22,24)(H,26,27);1H/t14-,20+;/m0./s1
InChIKeyAEHRUMIGCCQEEZ-OWKALNPCSA-N
MW425.91 g/mol
LogP1.67
Rot. Bonds7

About (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

(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 (PubChem CID 120681387) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120681387
Molecular FormulaC20H28ClN3O5
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name(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
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C20H27N3O5.ClH/c1-13-5-6-16(28-2)15(8-13)22-17(24)9-21-18(25)11-23-10-14-4-3-7-20(14,12-23)19(26)27;/h5-6,8,14H,3-4,7,9-12H2,1-2H3,(H,21,25)(H,22,24)(H,26,27);1H/t14-,20+;/m0./s1
InChIKeyAEHRUMIGCCQEEZ-OWKALNPCSA-N
XLogP1.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681553
ethyl (3R)-1-[2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51562598
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
2-[[2-[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 55838143
N-(2-methoxy-5-methylphenyl)-2-[[2-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]acetamide
CID 32710089
(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
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 115874121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (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?
The InChIKey is AEHRUMIGCCQEEZ-OWKALNPCSA-N. The full InChI is InChI=1S/C20H27N3O5.ClH/c1-13-5-6-16(28-2)15(8-13)22-17(24)9-21-18(25)11-23-10-14-4-3-7-20(14,12-23)19(26)27;/h5-6,8,14H,3-4,7,9-12H2,1-2H3,(H,21,25)(H,22,24)(H,26,27);1H/t14-,20+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 425.91 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120681387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).