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

C19H22ClN3O — CID 120656529

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Nc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H21N3O.ClH/c23-19(22-12-14-10-20-11-15(14)13-22)17-8-4-5-9-18(17)21-16-6-2-1-3-7-16;/h1-9,14-15,20-21H,10-13H2;1H/t14-,15+;
InChIKeyNLRMRMNCULNYKS-KBGJBQQCSA-N
MW343.86 g/mol
LogP3.14
Rot. Bonds3

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride (PubChem CID 120656529) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
PubChem CID120656529
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Nc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C19H21N3O.ClH/c23-19(22-12-14-10-20-11-15(14)13-22)17-8-4-5-9-18(17)21-16-6-2-1-3-7-16;/h1-9,14-15,20-21H,10-13H2;1H/t14-,15+;
InChIKeyNLRMRMNCULNYKS-KBGJBQQCSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 120659023
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
(2-anilinophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488243
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-4-methoxybenzamide
CID 120659632
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[2-(4-fluoroanilino)phenyl]methanone
CID 126798892
(2S)-4-(2-anilinobenzoyl)morpholine-2-carboxamide
CID 94371242

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-anilinophenyl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride (CID 120656529) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride is Cl.O=C(c1ccccc1Nc1ccccc1)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-anilinophenyl)methanone;hydrochloride?
The InChIKey is NLRMRMNCULNYKS-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H21N3O.ClH/c23-19(22-12-14-10-20-11-15(14)13-22)17-8-4-5-9-18(17)21-16-6-2-1-3-7-16;/h1-9,14-15,20-21H,10-13H2;1H/t14-,15+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride has a molecular weight of 343.86 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-anilinophenyl)methanone;hydrochloride is sourced from PubChem (CID 120656529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).