1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one

C22H34N2O3 — CID 4965888

IUPAC1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCCN1CCCC1=O
InChIInChI=1S/C22H34N2O3/c1-15-6-3-8-22(2)13-19-16(12-18(15)22)17(21(26)27-19)14-23-9-5-11-24-10-4-7-20(24)25/h16-17,19,23H,3-14H2,1-2H3
InChIKeyWCJBZXQHZPQJFO-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one

1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 4965888) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
PubChem CID4965888
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
SMILESCC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCCN1CCCC1=O
InChIInChI=1S/C22H34N2O3/c1-15-6-3-8-22(2)13-19-16(12-18(15)22)17(21(26)27-19)14-23-9-5-11-24-10-4-7-20(24)25/h16-17,19,23H,3-14H2,1-2H3
InChIKeyWCJBZXQHZPQJFO-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one (CID 4965888) is 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one is CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3CNCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is WCJBZXQHZPQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-15-6-3-8-22(2)13-19-16(12-18(15)22)17(21(26)27-19)14-23-9-5-11-24-10-4-7-20(24)25/h16-17,19,23H,3-14H2,1-2H3.
What are the key properties of 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one?
1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 374.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 4965888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).