N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

C14H18Cl3N3O2 — CID 154917416

IUPACN-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)cc1Cl)N1CC2CNCC2(CO)C1
InChIInChI=1S/C14H17Cl2N3O2.ClH/c15-10-1-2-12(11(16)3-10)18-13(21)19-5-9-4-17-6-14(9,7-19)8-20;/h1-3,9,17,20H,4-8H2,(H,18,21);1H
InChIKeyVURMZVRTVVKYTR-UHFFFAOYSA-N
MW366.68 g/mol
LogP2.46
Rot. Bonds2

About N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride

N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (PubChem CID 154917416) has the molecular formula C14H18Cl3N3O2 and a molecular weight of 366.68 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
PubChem CID154917416
Molecular FormulaC14H18Cl3N3O2
Molecular Weight366.68 g/mol
Exact Mass365.05
IUPAC NameN-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)cc1Cl)N1CC2CNCC2(CO)C1
InChIInChI=1S/C14H17Cl2N3O2.ClH/c15-10-1-2-12(11(16)3-10)18-13(21)19-5-9-4-17-6-14(9,7-19)8-20;/h1-3,9,17,20H,4-8H2,(H,18,21);1H
InChIKeyVURMZVRTVVKYTR-UHFFFAOYSA-N
XLogP2.46
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The IUPAC name of N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride (CID 154917416) is N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(Cl)cc1Cl)N1CC2CNCC2(CO)C1.
What is the InChIKey of N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
The InChIKey is VURMZVRTVVKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2.ClH/c15-10-1-2-12(11(16)3-10)18-13(21)19-5-9-4-17-6-14(9,7-19)8-20;/h1-3,9,17,20H,4-8H2,(H,18,21);1H.
What are the key properties of N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride?
N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride has a molecular weight of 366.68 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride is sourced from PubChem (CID 154917416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).