(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

C19H33N3O4S — CID 18395910

IUPAC(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
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCC3)[C@H]12
InChIInChI=1S/C19H33N3O4S/c1-3-8-15-18-16(22(19(15)24)27(2,25)26)10-14-21(18)17(23)9-5-4-6-11-20-12-7-13-20/h15-16,18H,3-14H2,1-2H3/t15-,16+,18-/m1/s1
InChIKeyFRGQRPPTFHSRDP-SOLBZPMBSA-N
MW399.56 g/mol
LogP1.44
Rot. Bonds9

About (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

(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 (PubChem CID 18395910) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18395910
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Name(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
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCC3)[C@H]12
InChIInChI=1S/C19H33N3O4S/c1-3-8-15-18-16(22(19(15)24)27(2,25)26)10-14-21(18)17(23)9-5-4-6-11-20-12-7-13-20/h15-16,18H,3-14H2,1-2H3/t15-,16+,18-/m1/s1
InChIKeyFRGQRPPTFHSRDP-SOLBZPMBSA-N
XLogP1.44
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-4-methylsulfonyl-1-(6-morpholin-4-ylhexanoyl)-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395833
(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
ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate
CID 54432169
4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]benzaldehyde
CID 18395940
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
4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 70094762
(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 54442855
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 140994862
(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
CID 70083250

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCCCCN3CCC3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is FRGQRPPTFHSRDP-SOLBZPMBSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-3-8-15-18-16(22(19(15)24)27(2,25)26)10-14-21(18)17(23)9-5-4-6-11-20-12-7-13-20/h15-16,18H,3-14H2,1-2H3/t15-,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.56 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18395910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).