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

C18H29ClN4O4S — CID 70088967

IUPAC(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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)c3cc(CN(C)C)c[nH]3)[C@H]21.Cl
InChIInChI=1S/C18H28N4O4S.ClH/c1-11(2)15-16-14(22(18(15)24)27(5,25)26)6-7-21(16)17(23)13-8-12(9-19-13)10-20(3)4;/h8-9,11,14-16,19H,6-7,10H2,1-5H3;1H/t14-,15+,16-;/m1./s1
InChIKeyKMDOUYWTWKPUQM-GBEOHXTHSA-N
MW432.97 g/mol
LogP1.16
Rot. Bonds5

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

(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70088967) has the molecular formula C18H29ClN4O4S and a molecular weight of 432.97 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70088967
Molecular FormulaC18H29ClN4O4S
Molecular Weight432.97 g/mol
Exact Mass432.16
IUPAC Name(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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)c3cc(CN(C)C)c[nH]3)[C@H]21.Cl
InChIInChI=1S/C18H28N4O4S.ClH/c1-11(2)15-16-14(22(18(15)24)27(5,25)26)6-7-21(16)17(23)13-8-12(9-19-13)10-20(3)4;/h8-9,11,14-16,19H,6-7,10H2,1-5H3;1H/t14-,15+,16-;/m1./s1
InChIKeyKMDOUYWTWKPUQM-GBEOHXTHSA-N
XLogP1.16
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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 (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70088967) is (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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 (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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)c3cc(CN(C)C)c[nH]3)[C@H]21.Cl.
What is the InChIKey of (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is KMDOUYWTWKPUQM-GBEOHXTHSA-N. The full InChI is InChI=1S/C18H28N4O4S.ClH/c1-11(2)15-16-14(22(18(15)24)27(5,25)26)6-7-21(16)17(23)13-8-12(9-19-13)10-20(3)4;/h8-9,11,14-16,19H,6-7,10H2,1-5H3;1H/t14-,15+,16-;/m1./s1.
What are the key properties of (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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 432.97 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-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 70088967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).