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

C21H33ClN4O5S — CID 70107063

IUPAC(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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)c3ccoc3CN3CCN(C)CC3)[C@H]12.Cl
InChIInChI=1S/C21H32N4O5S.ClH/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)5-7-24(19)20(26)15-6-12-30-17(15)13-23-10-8-22(3)9-11-23;/h6,12,14,16,18-19H,5,7-11,13H2,1-4H3;1H/t16-,18+,19-;/m0./s1
InChIKeyFSMNJCKYTLJONL-DDBXZWFTSA-N
MW489.04 g/mol
LogP1.11
Rot. Bonds5

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

(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70107063) has the molecular formula C21H33ClN4O5S and a molecular weight of 489.04 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70107063
Molecular FormulaC21H33ClN4O5S
Molecular Weight489.04 g/mol
Exact Mass488.19
IUPAC Name(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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)c3ccoc3CN3CCN(C)CC3)[C@H]12.Cl
InChIInChI=1S/C21H32N4O5S.ClH/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)5-7-24(19)20(26)15-6-12-30-17(15)13-23-10-8-22(3)9-11-23;/h6,12,14,16,18-19H,5,7-11,13H2,1-4H3;1H/t16-,18+,19-;/m0./s1
InChIKeyFSMNJCKYTLJONL-DDBXZWFTSA-N
XLogP1.11
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70107063) is (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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)c3ccoc3CN3CCN(C)CC3)[C@H]12.Cl.
What is the InChIKey of (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is FSMNJCKYTLJONL-DDBXZWFTSA-N. The full InChI is InChI=1S/C21H32N4O5S.ClH/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)5-7-24(19)20(26)15-6-12-30-17(15)13-23-10-8-22(3)9-11-23;/h6,12,14,16,18-19H,5,7-11,13H2,1-4H3;1H/t16-,18+,19-;/m0./s1.
What are the key properties of (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 489.04 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-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 70107063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).