(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

C22H28ClN3O2 — CID 154900905

IUPAC(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1OCCCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H27N3O2.ClH/c26-22(25-15-18-13-23-14-19(18)16-25)24-20-10-4-5-11-21(20)27-12-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11,18-19,23H,6,9,12-16H2,(H,24,26);1H/t18-,19+;
InChIKeyDJSDNDDUPQHFCY-AQDIUKAZSA-N
MW401.94 g/mol
LogP3.80
Rot. Bonds6

About (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (PubChem CID 154900905) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
PubChem CID154900905
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1OCCCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H27N3O2.ClH/c26-22(25-15-18-13-23-14-19(18)16-25)24-20-10-4-5-11-21(20)27-12-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11,18-19,23H,6,9,12-16H2,(H,24,26);1H/t18-,19+;
InChIKeyDJSDNDDUPQHFCY-AQDIUKAZSA-N
XLogP3.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
(3R)-3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 97271882
N-[2-(3-phenylpropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 154888171
(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
CID 125167089
N-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 169493392
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
(2R)-2-ethyl-3-oxo-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
CID 125159496
N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118778108
2-[[2-(3-phenylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17131410
2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 50964338
N-[4-(2-pyridin-2-ylethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 156607956

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The IUPAC name of (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (CID 154900905) is (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.
What is the SMILES notation for (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The canonical SMILES for (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is Cl.O=C(Nc1ccccc1OCCCc1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The InChIKey is DJSDNDDUPQHFCY-AQDIUKAZSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c26-22(25-15-18-13-23-14-19(18)16-25)24-20-10-4-5-11-21(20)27-12-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11,18-19,23H,6,9,12-16H2,(H,24,26);1H/t18-,19+;.
What are the key properties of (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is sourced from PubChem (CID 154900905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).