1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

C24H26N4O — CID 158915048

IUPAC1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(C)cc32)cc1
InChIInChI=1S/C24H26N4O/c1-16-13-21-24(26-14-16)23(22(29)15-27-12-6-5-7-17(27)2)18(3)28(21)20-10-8-19(25-4)9-11-20/h8-11,13-14,17H,5-7,12,15H2,1-3H3/t17-/m1/s1
InChIKeyBURVJAYTQUOTIP-QGZVFWFLSA-N
MW386.50 g/mol
LogP5.25
Rot. Bonds4

About 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 158915048) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID158915048
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(C)cc32)cc1
InChIInChI=1S/C24H26N4O/c1-16-13-21-24(26-14-16)23(22(29)15-27-12-6-5-7-17(27)2)18(3)28(21)20-10-8-19(25-4)9-11-20/h8-11,13-14,17H,5-7,12,15H2,1-3H3/t17-/m1/s1
InChIKeyBURVJAYTQUOTIP-QGZVFWFLSA-N
XLogP5.25
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 158915048) is 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(C)cc32)cc1.
What is the InChIKey of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is BURVJAYTQUOTIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O/c1-16-13-21-24(26-14-16)23(22(29)15-27-12-6-5-7-17(27)2)18(3)28(21)20-10-8-19(25-4)9-11-20/h8-11,13-14,17H,5-7,12,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 158915048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).