(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C19H29ClN4O4S — CID 70088211

IUPAC(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21.Cl
InChIInChI=1S/C19H28N4O4S.ClH/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4;/h7-9,12,16-17H,10-11H2,1-6H3;1H/t16-,17+;/m0./s1
InChIKeyHBYNIDNIUDEEJK-MCJVGQIASA-N
MW444.99 g/mol
LogP1.29
Rot. Bonds5

About (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70088211) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70088211
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Name(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21.Cl
InChIInChI=1S/C19H28N4O4S.ClH/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4;/h7-9,12,16-17H,10-11H2,1-6H3;1H/t16-,17+;/m0./s1
InChIKeyHBYNIDNIUDEEJK-MCJVGQIASA-N
XLogP1.29
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70088211) is (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN(C)C)n3C)[C@H]21.Cl.
What is the InChIKey of (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is HBYNIDNIUDEEJK-MCJVGQIASA-N. The full InChI is InChI=1S/C19H28N4O4S.ClH/c1-12(2)16-17-14(23(19(16)25)28(6,26)27)9-10-22(17)18(24)15-8-7-13(21(15)5)11-20(3)4;/h7-9,12,16-17H,10-11H2,1-6H3;1H/t16-,17+;/m0./s1.
What are the key properties of (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 444.99 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 70088211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).