2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C35H41N3O4 — CID 123259759

IUPAC2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC(CN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1)C1CCN(C(=O)C2CCCOC2C)C1
InChIInChI=1S/C35H41N3O4/c1-23(29-13-17-37(22-29)33(39)30-6-5-18-41-24(30)2)21-38-32(36-35(34(38)40)15-3-4-16-35)26-9-7-25(8-10-26)27-11-12-31-28(20-27)14-19-42-31/h7-12,14,19-20,23-24,29-30H,3-6,13,15-18,21-22H2,1-2H3
InChIKeyILIVQYHFFZAZDD-UHFFFAOYSA-N
MW567.73 g/mol
LogP6.30
Rot. Bonds6

About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 123259759) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID123259759
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Name2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC(CN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1)C1CCN(C(=O)C2CCCOC2C)C1
InChIInChI=1S/C35H41N3O4/c1-23(29-13-17-37(22-29)33(39)30-6-5-18-41-24(30)2)21-38-32(36-35(34(38)40)15-3-4-16-35)26-9-7-25(8-10-26)27-11-12-31-28(20-27)14-19-42-31/h7-12,14,19-20,23-24,29-30H,3-6,13,15-18,21-22H2,1-2H3
InChIKeyILIVQYHFFZAZDD-UHFFFAOYSA-N
XLogP6.30
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 123259759) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CC(CN1C(=O)C2(CCCC2)N=C1c1ccc(-c2ccc3occc3c2)cc1)C1CCN(C(=O)C2CCCOC2C)C1.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is ILIVQYHFFZAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-23(29-13-17-37(22-29)33(39)30-6-5-18-41-24(30)2)21-38-32(36-35(34(38)40)15-3-4-16-35)26-9-7-25(8-10-26)27-11-12-31-28(20-27)14-19-42-31/h7-12,14,19-20,23-24,29-30H,3-6,13,15-18,21-22H2,1-2H3.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 567.73 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 123259759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).