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

C20H28N4O5S — CID 70106512

IUPAC(6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-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)c3cc(CN4CCCCC4)on3)[C@@H]21
InChIInChI=1S/C20H28N4O5S/c1-13(2)17-18-16(24(20(17)26)30(3,27)28)7-10-23(18)19(25)15-11-14(29-21-15)12-22-8-5-4-6-9-22/h7,11,13,17-18H,4-6,8-10,12H2,1-3H3/t17-,18+/m1/s1
InChIKeyGTQUCYNJUVQZOS-MSOLQXFVSA-N
MW436.53 g/mol
LogP1.44
Rot. Bonds5

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

(6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70106512) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70106512
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name(6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-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)c3cc(CN4CCCCC4)on3)[C@@H]21
InChIInChI=1S/C20H28N4O5S/c1-13(2)17-18-16(24(20(17)26)30(3,27)28)7-10-23(18)19(25)15-11-14(29-21-15)12-22-8-5-4-6-9-22/h7,11,13,17-18H,4-6,8-10,12H2,1-3H3/t17-,18+/m1/s1
InChIKeyGTQUCYNJUVQZOS-MSOLQXFVSA-N
XLogP1.44
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-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)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70106512) is (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-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)c3cc(CN4CCCCC4)on3)[C@@H]21.
What is the InChIKey of (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is GTQUCYNJUVQZOS-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-13(2)17-18-16(24(20(17)26)30(3,27)28)7-10-23(18)19(25)15-11-14(29-21-15)12-22-8-5-4-6-9-22/h7,11,13,17-18H,4-6,8-10,12H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 436.53 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-4-methylsulfonyl-1-[5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70106512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).