(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

C28H26ClN3O3 — CID 161272637

IUPAC(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O3/c29-20-14-19-15-24(35-25(19)23(16-20)21-6-10-30-26-22(21)7-11-31-26)27(33)32-12-8-28(34,9-13-32)17-18-4-2-1-3-5-18/h1-7,10-11,14,16,24,34H,8-9,12-13,15,17H2,(H,30,31)/t24-/m0/s1
InChIKeyKPWJVHXQFCKBRX-DEOSSOPVSA-N
MW487.99 g/mol
LogP4.78
Rot. Bonds4

About (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 161272637) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID161272637
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O3/c29-20-14-19-15-24(35-25(19)23(16-20)21-6-10-30-26-22(21)7-11-31-26)27(33)32-12-8-28(34,9-13-32)17-18-4-2-1-3-5-18/h1-7,10-11,14,16,24,34H,8-9,12-13,15,17H2,(H,30,31)/t24-/m0/s1
InChIKeyKPWJVHXQFCKBRX-DEOSSOPVSA-N
XLogP4.78
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 161272637) is (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is KPWJVHXQFCKBRX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c29-20-14-19-15-24(35-25(19)23(16-20)21-6-10-30-26-22(21)7-11-31-26)27(33)32-12-8-28(34,9-13-32)17-18-4-2-1-3-5-18/h1-7,10-11,14,16,24,34H,8-9,12-13,15,17H2,(H,30,31)/t24-/m0/s1.
What are the key properties of (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?
(4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 487.99 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4-hydroxypiperidin-1-yl)-[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 161272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).