(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C21H30ClN3O4S — CID 18395871

IUPAC(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cccc(CNC4CC4)c3)[C@H]12.Cl
InChIInChI=1S/C21H29N3O4S.ClH/c1-13(2)18-19-17(24(21(18)26)29(3,27)28)9-10-23(19)20(25)15-6-4-5-14(11-15)12-22-16-7-8-16;/h4-6,11,13,16-19,22H,7-10,12H2,1-3H3;1H/t17-,18+,19-;/m0./s1
InChIKeyGGSFXYXDHGNGPG-FQTISCLSSA-N
MW456.01 g/mol
LogP2.02
Rot. Bonds6

About (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 18395871) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID18395871
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cccc(CNC4CC4)c3)[C@H]12.Cl
InChIInChI=1S/C21H29N3O4S.ClH/c1-13(2)18-19-17(24(21(18)26)29(3,27)28)9-10-23(19)20(25)15-6-4-5-14(11-15)12-22-16-7-8-16;/h4-6,11,13,16-19,22H,7-10,12H2,1-3H3;1H/t17-,18+,19-;/m0./s1
InChIKeyGGSFXYXDHGNGPG-FQTISCLSSA-N
XLogP2.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 18395871) is (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cccc(CNC4CC4)c3)[C@H]12.Cl.
What is the InChIKey of (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is GGSFXYXDHGNGPG-FQTISCLSSA-N. The full InChI is InChI=1S/C21H29N3O4S.ClH/c1-13(2)18-19-17(24(21(18)26)29(3,27)28)9-10-23(19)20(25)15-6-4-5-14(11-15)12-22-16-7-8-16;/h4-6,11,13,16-19,22H,7-10,12H2,1-3H3;1H/t17-,18+,19-;/m0./s1.
What are the key properties of (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[3-[(cyclopropylamino)methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 18395871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).