[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone

C22H25N3O2 — CID 156811453

IUPAC[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESCOc1ccc(-n2ccc3cc(C(=O)N4C[C@H](C)C[C@H](C)C4)cnc32)cc1
InChIInChI=1S/C22H25N3O2/c1-15-10-16(2)14-24(13-15)22(26)18-11-17-8-9-25(21(17)23-12-18)19-4-6-20(27-3)7-5-19/h4-9,11-12,15-16H,10,13-14H2,1-3H3/t15-,16+
InChIKeyPHPKWHUIWFVGDL-IYBDPMFKSA-N
MW363.46 g/mol
LogP4.15
Rot. Bonds3

About [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone

[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone (PubChem CID 156811453) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
PubChem CID156811453
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
SMILESCOc1ccc(-n2ccc3cc(C(=O)N4C[C@H](C)C[C@H](C)C4)cnc32)cc1
InChIInChI=1S/C22H25N3O2/c1-15-10-16(2)14-24(13-15)22(26)18-11-17-8-9-25(21(17)23-12-18)19-4-6-20(27-3)7-5-19/h4-9,11-12,15-16H,10,13-14H2,1-3H3/t15-,16+
InChIKeyPHPKWHUIWFVGDL-IYBDPMFKSA-N
XLogP4.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone (CID 156811453) is [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone is COc1ccc(-n2ccc3cc(C(=O)N4C[C@H](C)C[C@H](C)C4)cnc32)cc1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
The InChIKey is PHPKWHUIWFVGDL-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-10-16(2)14-24(13-15)22(26)18-11-17-8-9-25(21(17)23-12-18)19-4-6-20(27-3)7-5-19/h4-9,11-12,15-16H,10,13-14H2,1-3H3/t15-,16+.
What are the key properties of [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone?
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone has a molecular weight of 363.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperidin-1-yl]-[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone is sourced from PubChem (CID 156811453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).