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

C20H32ClN5O5S — CID 70104580

IUPAC(3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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(CN4CCOCC4)nn3C)[C@H]12.Cl
InChIInChI=1S/C20H31N5O5S.ClH/c1-13(2)17-18-15(25(20(17)27)31(4,28)29)5-6-24(18)19(26)16-11-14(21-22(16)3)12-23-7-9-30-10-8-23;/h11,13,15,17-18H,5-10,12H2,1-4H3;1H/t15-,17+,18-;/m0./s1
InChIKeySLAGVTXWKHEFMH-KLWZODLKSA-N
MW490.03 g/mol
LogP0.33
Rot. Bonds5

About (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70104580) has the molecular formula C20H32ClN5O5S and a molecular weight of 490.03 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70104580
Molecular FormulaC20H32ClN5O5S
Molecular Weight490.03 g/mol
Exact Mass489.18
IUPAC Name(3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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(CN4CCOCC4)nn3C)[C@H]12.Cl
InChIInChI=1S/C20H31N5O5S.ClH/c1-13(2)17-18-15(25(20(17)27)31(4,28)29)5-6-24(18)19(26)16-11-14(21-22(16)3)12-23-7-9-30-10-8-23;/h11,13,15,17-18H,5-10,12H2,1-4H3;1H/t15-,17+,18-;/m0./s1
InChIKeySLAGVTXWKHEFMH-KLWZODLKSA-N
XLogP0.33
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70104580) is (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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(CN4CCOCC4)nn3C)[C@H]12.Cl.
What is the InChIKey of (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is SLAGVTXWKHEFMH-KLWZODLKSA-N. The full InChI is InChI=1S/C20H31N5O5S.ClH/c1-13(2)17-18-15(25(20(17)27)31(4,28)29)5-6-24(18)19(26)16-11-14(21-22(16)3)12-23-7-9-30-10-8-23;/h11,13,15,17-18H,5-10,12H2,1-4H3;1H/t15-,17+,18-;/m0./s1.
What are the key properties of (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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 490.03 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-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 70104580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).