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

C24H21ClN4O — CID 56603412

IUPAC1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2nc(-c3ccc(N4CCC5(CC4)OCc4ccccc45)nc3)[nH]c2c1
InChIInChI=1S/C24H21ClN4O/c25-18-6-7-20-21(13-18)28-23(27-20)16-5-8-22(26-14-16)29-11-9-24(10-12-29)19-4-2-1-3-17(19)15-30-24/h1-8,13-14H,9-12,15H2,(H,27,28)
InChIKeyXDTWVURUPDSIJJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.30
Rot. Bonds2

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

1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 56603412) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID56603412
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2nc(-c3ccc(N4CCC5(CC4)OCc4ccccc45)nc3)[nH]c2c1
InChIInChI=1S/C24H21ClN4O/c25-18-6-7-20-21(13-18)28-23(27-20)16-5-8-22(26-14-16)29-11-9-24(10-12-29)19-4-2-1-3-17(19)15-30-24/h1-8,13-14H,9-12,15H2,(H,27,28)
InChIKeyXDTWVURUPDSIJJ-UHFFFAOYSA-N
XLogP5.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 56603412) is 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1ccc2nc(-c3ccc(N4CCC5(CC4)OCc4ccccc45)nc3)[nH]c2c1.
What is the InChIKey of 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is XDTWVURUPDSIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c25-18-6-7-20-21(13-18)28-23(27-20)16-5-8-22(26-14-16)29-11-9-24(10-12-29)19-4-2-1-3-17(19)15-30-24/h1-8,13-14H,9-12,15H2,(H,27,28).
What are the key properties of 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 416.91 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 56603412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).