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

C21H30N4O5S — CID 70105746

IUPAC(6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN4CCN(C)CC4)o3)[C@@H]21
InChIInChI=1S/C21H30N4O5S/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)7-8-24(19)20(26)17-6-5-15(30-17)13-23-11-9-22(3)10-12-23/h5-7,14,18-19H,8-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyFCAUIOSNOAANPF-MOPGFXCFSA-N
MW450.56 g/mol
LogP0.81
Rot. Bonds5

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

(6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70105746) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70105746
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN4CCN(C)CC4)o3)[C@@H]21
InChIInChI=1S/C21H30N4O5S/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)7-8-24(19)20(26)17-6-5-15(30-17)13-23-11-9-22(3)10-12-23/h5-7,14,18-19H,8-13H2,1-4H3/t18-,19+/m1/s1
InChIKeyFCAUIOSNOAANPF-MOPGFXCFSA-N
XLogP0.81
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70105746) is (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3ccc(CN4CCN(C)CC4)o3)[C@@H]21.
What is the InChIKey of (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is FCAUIOSNOAANPF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-14(2)18-19-16(25(21(18)27)31(4,28)29)7-8-24(19)20(26)17-6-5-15(30-17)13-23-11-9-22(3)10-12-23/h5-7,14,18-19H,8-13H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 450.56 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70105746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).