1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C31H29N3O4 — CID 66661813

IUPAC1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccc(C(=O)N6CCCC6)nc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C31H29N3O4/c35-27(33-16-3-4-17-33)26-12-9-22(19-32-26)21-7-10-23(11-8-21)30(13-14-30)29(37)34-18-15-31(20-34)25-6-2-1-5-24(25)28(36)38-31/h1-2,5-12,19H,3-4,13-18,20H2
InChIKeyIUMXPTMHGVBLAE-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.31
Rot. Bonds4

About 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661813) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661813
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccc(C(=O)N6CCCC6)nc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C31H29N3O4/c35-27(33-16-3-4-17-33)26-12-9-22(19-32-26)21-7-10-23(11-8-21)30(13-14-30)29(37)34-18-15-31(20-34)25-6-2-1-5-24(25)28(36)38-31/h1-2,5-12,19H,3-4,13-18,20H2
InChIKeyIUMXPTMHGVBLAE-UHFFFAOYSA-N
XLogP4.31
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
CID 66662059
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662267
(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662177
1'-[1-(4-chlorophenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662217
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]benzonitrile
CID 66662420
1'-[1-(3-phenylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661970
1'-[1-[4-(4-hydroxyoxan-4-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662760
(3R)-1'-[1-[6-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661687
N-methyl-6-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide
CID 66661993
5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide
CID 66662652

Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661813) is 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccc(C(=O)N6CCCC6)nc5)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is IUMXPTMHGVBLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c35-27(33-16-3-4-17-33)26-12-9-22(19-32-26)21-7-10-23(11-8-21)30(13-14-30)29(37)34-18-15-31(20-34)25-6-2-1-5-24(25)28(36)38-31/h1-2,5-12,19H,3-4,13-18,20H2.
What are the key properties of 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 507.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).