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

C27H35N3O5S — CID 142645892

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccoc3CN3CCC(c4ccccc4)CC3)[C@H]12
InChIInChI=1S/C27H35N3O5S/c1-18(2)24-25-22(30(27(24)32)36(3,33)34)11-15-29(25)26(31)21-12-16-35-23(21)17-28-13-9-20(10-14-28)19-7-5-4-6-8-19/h4-8,12,16,18,20,22,24-25H,9-11,13-15,17H2,1-3H3/t22-,24+,25-/m0/s1
InChIKeyAUXCMDLAABUIIR-CAOCKLPOSA-N
MW513.66 g/mol
LogP3.32
Rot. Bonds6

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

(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 142645892) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID142645892
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccoc3CN3CCC(c4ccccc4)CC3)[C@H]12
InChIInChI=1S/C27H35N3O5S/c1-18(2)24-25-22(30(27(24)32)36(3,33)34)11-15-29(25)26(31)21-12-16-35-23(21)17-28-13-9-20(10-14-28)19-7-5-4-6-8-19/h4-8,12,16,18,20,22,24-25H,9-11,13-15,17H2,1-3H3/t22-,24+,25-/m0/s1
InChIKeyAUXCMDLAABUIIR-CAOCKLPOSA-N
XLogP3.32
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 142645892) is (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccoc3CN3CCC(c4ccccc4)CC3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is AUXCMDLAABUIIR-CAOCKLPOSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-18(2)24-25-22(30(27(24)32)36(3,33)34)11-15-29(25)26(31)21-12-16-35-23(21)17-28-13-9-20(10-14-28)19-7-5-4-6-8-19/h4-8,12,16,18,20,22,24-25H,9-11,13-15,17H2,1-3H3/t22-,24+,25-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 513.66 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 142645892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).