(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone

C22H24ClN3O2 — CID 10046387

IUPAC(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCC3(CC2)OCc2ccccc23)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H24ClN3O2/c23-19-13-17(21(27)26-9-3-4-10-26)14-24-20(19)25-11-7-22(8-12-25)18-6-2-1-5-16(18)15-28-22/h1-2,5-6,13-14H,3-4,7-12,15H2
InChIKeyCESYNQYDWBNAJO-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.00
Rot. Bonds2

About (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone

(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone (PubChem CID 10046387) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
PubChem CID10046387
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCC3(CC2)OCc2ccccc23)c(Cl)c1)N1CCCC1
InChIInChI=1S/C22H24ClN3O2/c23-19-13-17(21(27)26-9-3-4-10-26)14-24-20(19)25-11-7-22(8-12-25)18-6-2-1-5-16(18)15-28-22/h1-2,5-6,13-14H,3-4,7-12,15H2
InChIKeyCESYNQYDWBNAJO-UHFFFAOYSA-N
XLogP4.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912
[4-(dimethylamino)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322536
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133309019
[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 167831126
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90350317
N-[4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]cyclopropanecarboxamide
CID 90350182
N-(6-pyrrolidin-1-yl-3-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide
CID 10293050
[4-(2-methylphenyl)phenyl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 78322224
[5-chloro-6-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133450569

Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone (CID 10046387) is (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone is O=C(c1cnc(N2CCC3(CC2)OCc2ccccc23)c(Cl)c1)N1CCCC1.
What is the InChIKey of (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
The InChIKey is CESYNQYDWBNAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-19-13-17(21(27)26-9-3-4-10-26)14-24-20(19)25-11-7-22(8-12-25)18-6-2-1-5-16(18)15-28-22/h1-2,5-6,13-14H,3-4,7-12,15H2.
What are the key properties of (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone?
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone has a molecular weight of 397.91 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10046387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).