6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C20H30N2O2 — CID 138375279

IUPAC6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCCCN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O
InChIInChI=1S/C20H30N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h6-9,16-18,21,24H,4-5,10-13H2,1-3H3
InChIKeyBTOAOWJWSZDPEH-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.62
Rot. Bonds5

About 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375279) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375279
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCCCN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O
InChIInChI=1S/C20H30N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h6-9,16-18,21,24H,4-5,10-13H2,1-3H3
InChIKeyBTOAOWJWSZDPEH-UHFFFAOYSA-N
XLogP2.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375279) is 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CCCCN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O.
What is the InChIKey of 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is BTOAOWJWSZDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h6-9,16-18,21,24H,4-5,10-13H2,1-3H3.
What are the key properties of 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 330.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).