5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C27H24N4O4 — CID 46884712

IUPAC5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5cccnc5)[nH]c4c3)CC1)O2
InChIInChI=1S/C27H24N4O4/c1-34-22-5-2-6-23-24(22)21(32)15-27(35-23)9-12-31(13-10-27)26(33)17-7-8-19-20(14-17)30-25(29-19)18-4-3-11-28-16-18/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyLZHLQEZPYNHOMS-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.27
Rot. Bonds3

About 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 46884712) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID46884712
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5cccnc5)[nH]c4c3)CC1)O2
InChIInChI=1S/C27H24N4O4/c1-34-22-5-2-6-23-24(22)21(32)15-27(35-23)9-12-31(13-10-27)26(33)17-7-8-19-20(14-17)30-25(29-19)18-4-3-11-28-16-18/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,29,30)
InChIKeyLZHLQEZPYNHOMS-UHFFFAOYSA-N
XLogP4.27
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 46884712) is 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5cccnc5)[nH]c4c3)CC1)O2.
What is the InChIKey of 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is LZHLQEZPYNHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-34-22-5-2-6-23-24(22)21(32)15-27(35-23)9-12-31(13-10-27)26(33)17-7-8-19-20(14-17)30-25(29-19)18-4-3-11-28-16-18/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,29,30).
What are the key properties of 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 468.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1'-(2-pyridin-3-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 46884712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).