[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone

C21H20N4O — CID 165020434

IUPAC[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(C)CC4)ncc32)cc1
InChIInChI=1S/C21H20N4O/c1-15-7-10-24(11-8-15)21(26)19-13-16-9-12-25(20(16)14-23-19)18-5-3-17(22-2)4-6-18/h3-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyWYLWLKKNCVOSMN-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.45
Rot. Bonds2

About [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone

[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 165020434) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID165020434
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(C)CC4)ncc32)cc1
InChIInChI=1S/C21H20N4O/c1-15-7-10-24(11-8-15)21(26)19-13-16-9-12-25(20(16)14-23-19)18-5-3-17(22-2)4-6-18/h3-6,9,12-15H,7-8,10-11H2,1H3
InChIKeyWYLWLKKNCVOSMN-UHFFFAOYSA-N
XLogP4.45
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-(azepan-1-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205143
[5-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109183288
[4-(methylamino)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 62171607
[3-chloro-1-(4-isocyanophenyl)pyrrolo[2,3-b]pyridin-5-yl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 164983105
[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364088
(1-ethyl-5-methylpyrazol-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 42656730
[5-(3,5-dichloroanilino)pyrazin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 109275170
2-(4-methylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055947
5-[5-(4-fluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811048
[6-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364291
(4-methylpiperidin-1-yl)-[5-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109275060
[4-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205119

Frequently Asked Questions

What is the IUPAC name of [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 165020434) is [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone is [C-]#[N+]c1ccc(-n2ccc3cc(C(=O)N4CCC(C)CC4)ncc32)cc1.
What is the InChIKey of [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is WYLWLKKNCVOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15-7-10-24(11-8-15)21(26)19-13-16-9-12-25(20(16)14-23-19)18-5-3-17(22-2)4-6-18/h3-6,9,12-15H,7-8,10-11H2,1H3.
What are the key properties of [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone?
[1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-isocyanophenyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 165020434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).