(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C20H35N3O5S — CID 18395833

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCOCC3)[C@H]12
InChIInChI=1S/C20H35N3O5S/c1-3-7-16-19-17(23(20(16)25)29(2,26)27)9-11-22(19)18(24)8-5-4-6-10-21-12-14-28-15-13-21/h16-17,19H,3-15H2,1-2H3/t16-,17+,19-/m1/s1
InChIKeyAOMSFSOFIFCNLR-ZIFCJYIRSA-N
MW429.58 g/mol
LogP1.07
Rot. Bonds9

About (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395833) has the molecular formula C20H35N3O5S and a molecular weight of 429.58 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395833
Molecular FormulaC20H35N3O5S
Molecular Weight429.58 g/mol
Exact Mass429.23
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCOCC3)[C@H]12
InChIInChI=1S/C20H35N3O5S/c1-3-7-16-19-17(23(20(16)25)29(2,26)27)9-11-22(19)18(24)8-5-4-6-10-21-12-14-28-15-13-21/h16-17,19H,3-15H2,1-2H3/t16-,17+,19-/m1/s1
InChIKeyAOMSFSOFIFCNLR-ZIFCJYIRSA-N
XLogP1.07
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6R,6aR)-1-[6-(azetidin-1-yl)hexanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395910
(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395691
(3aS,6R,6aR)-4-methylsulfonyl-6-propyl-1-(4-pyrrolidin-1-ylbutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 18395803
(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 54323399
(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 59029788
N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 18395739
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-10-morpholin-4-yldecan-1-one
CID 57254645
(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 70104668
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
(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
4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 70094762

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395833) is (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-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-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCOCC3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is AOMSFSOFIFCNLR-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H35N3O5S/c1-3-7-16-19-17(23(20(16)25)29(2,26)27)9-11-22(19)18(24)8-5-4-6-10-21-12-14-28-15-13-21/h16-17,19H,3-15H2,1-2H3/t16-,17+,19-/m1/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 429.58 g/mol, XLogP of 1.07, 9 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-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).