[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride

C18H20Cl4N4O — CID 120655431

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccnc1Nc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H18Cl2N4O.2ClH/c19-15-4-3-13(6-16(15)20)23-17-14(2-1-5-22-17)18(25)24-9-11-7-21-8-12(11)10-24;;/h1-6,11-12,21H,7-10H2,(H,22,23);2*1H/t11-,12+;;
InChIKeyBBYDCALFUVRICD-FYPKGCJUSA-N
MW450.20 g/mol
LogP4.27
Rot. Bonds3

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride (PubChem CID 120655431) has the molecular formula C18H20Cl4N4O and a molecular weight of 450.20 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
PubChem CID120655431
Molecular FormulaC18H20Cl4N4O
Molecular Weight450.20 g/mol
Exact Mass448.04
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccnc1Nc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H18Cl2N4O.2ClH/c19-15-4-3-13(6-16(15)20)23-17-14(2-1-5-22-17)18(25)24-9-11-7-21-8-12(11)10-24;;/h1-6,11-12,21H,7-10H2,(H,22,23);2*1H/t11-,12+;;
InChIKeyBBYDCALFUVRICD-FYPKGCJUSA-N
XLogP4.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.20
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride with MolForge

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Related Compounds

[2-(3,4-dichloroanilino)-3-pyridinyl]-piperazin-1-ylmethanone
CID 119400835
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloroquinolin-8-yl)methanone;dihydrochloride
CID 120658469
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 120655698
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120659391
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
CID 120658487
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
CID 120656529
N-(4-bromophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632625
N-(2-chlorophenyl)-2-(3,4-dichloroanilino)pyridine-3-carboxamide
CID 23632653
2-(3,4-dichloroanilino)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 23632578
sodium 2-[2-(3,4-dichloroanilino)-3-pyridinyl]acetate
CID 67938917
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride (CID 120655431) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cccnc1Nc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is BBYDCALFUVRICD-FYPKGCJUSA-N. The full InChI is InChI=1S/C18H18Cl2N4O.2ClH/c19-15-4-3-13(6-16(15)20)23-17-14(2-1-5-22-17)18(25)24-9-11-7-21-8-12(11)10-24;;/h1-6,11-12,21H,7-10H2,(H,22,23);2*1H/t11-,12+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 450.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(3,4-dichloroanilino)-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 120655431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).