(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride

C21H33Cl2N3O2 — CID 154900322

IUPAC(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCOCc1ccccc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2
InChIInChI=1S/C21H31N3O2.2ClH/c25-20(23-10-11-26-14-17-6-2-1-3-7-17)21-15-22-12-18(21)13-24(16-21)19-8-4-5-9-19;;/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,23,25);2*1H/t18-,21-;;/m1../s1
InChIKeyRSTRMVKKLRSOAX-OSBWNOESSA-N
MW430.42 g/mol
LogP2.63
Rot. Bonds7

About (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride

(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride (PubChem CID 154900322) has the molecular formula C21H33Cl2N3O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
PubChem CID154900322
Molecular FormulaC21H33Cl2N3O2
Molecular Weight430.42 g/mol
Exact Mass429.19
IUPAC Name(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCOCc1ccccc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2
InChIInChI=1S/C21H31N3O2.2ClH/c25-20(23-10-11-26-14-17-6-2-1-3-7-17)21-15-22-12-18(21)13-24(16-21)19-8-4-5-9-19;;/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,23,25);2*1H/t18-,21-;;/m1../s1
InChIKeyRSTRMVKKLRSOAX-OSBWNOESSA-N
XLogP2.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-5-cyclopentyl-N-(3-pyridin-4-ylpropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50953679
(3aR,6aR)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-cyclopentyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72847059
(3aR,6aR)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50954774
(3aS,6aS)-5-cyclopentyl-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133135186
N-(2-phenylmethoxyethyl)piperidine-4-carboxamide
CID 89441554
N-(2-phenylmethoxyethyl)-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99624808
N-(2-phenylmethoxyethyl)-4-[(3S)-piperidin-3-yl]benzamide
CID 99928855
(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133134726
1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 122004851
N-(2-phenylmethoxyethyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119770174
(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride
CID 154901382

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The IUPAC name of (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride (CID 154900322) is (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride.
What is the SMILES notation for (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The canonical SMILES for (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCOCc1ccccc1)[C@@]12CNC[C@@H]1CN(C1CCCC1)C2.
What is the InChIKey of (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
The InChIKey is RSTRMVKKLRSOAX-OSBWNOESSA-N. The full InChI is InChI=1S/C21H31N3O2.2ClH/c25-20(23-10-11-26-14-17-6-2-1-3-7-17)21-15-22-12-18(21)13-24(16-21)19-8-4-5-9-19;;/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,23,25);2*1H/t18-,21-;;/m1../s1.
What are the key properties of (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride?
(3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride has a molecular weight of 430.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopentyl-N-(2-phenylmethoxyethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide;dihydrochloride is sourced from PubChem (CID 154900322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).