4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C20H35N3O2 — CID 70094762

IUPAC4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCCCC1C(=O)N(C(=O)CCCCCN2CCCCC2)C2CCNC12
InChIInChI=1S/C20H35N3O2/c1-2-9-16-19-17(11-12-21-19)23(20(16)25)18(24)10-5-3-6-13-22-14-7-4-8-15-22/h16-17,19,21H,2-15H2,1H3
InChIKeyBYPONZHGRCMCED-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.55
Rot. Bonds8

About 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70094762) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID70094762
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCCCC1C(=O)N(C(=O)CCCCCN2CCCCC2)C2CCNC12
InChIInChI=1S/C20H35N3O2/c1-2-9-16-19-17(11-12-21-19)23(20(16)25)18(24)10-5-3-6-13-22-14-7-4-8-15-22/h16-17,19,21H,2-15H2,1H3
InChIKeyBYPONZHGRCMCED-UHFFFAOYSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride
CID 141009121
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 140994862
(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
1-octylazonane
CID 20533821
1-dodecylazepane
CID 3366129
1-decylpiperidine
CID 4649960
1-(2-pyrrolidin-2-ylpiperidin-1-yl)nonan-1-one
CID 65428876
acetic acid;1-nonylpiperidine
CID 175874764
1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742

Frequently Asked Questions

What is the IUPAC name of 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 70094762) is 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is CCCC1C(=O)N(C(=O)CCCCCN2CCCCC2)C2CCNC12.
What is the InChIKey of 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BYPONZHGRCMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-2-9-16-19-17(11-12-21-19)23(20(16)25)18(24)10-5-3-6-13-22-14-7-4-8-15-22/h16-17,19,21H,2-15H2,1H3.
What are the key properties of 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 349.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70094762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).