8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile

C30H33N5O3 — CID 148751271

IUPAC8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#N)cc32)cc1
InChIInChI=1S/C30H33N5O3/c1-21-29(28(38)20-34-16-13-26(37)14-17-34)30-27(35(21)24-10-8-23(32-2)9-11-24)18-22(19-33-30)7-12-25(36)6-4-3-5-15-31/h8-11,18-19,26,37H,3-7,12-14,16-17,20H2,1H3
InChIKeyOESWEFFMJXJFQN-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.11
Rot. Bonds11

About 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile

8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile (PubChem CID 148751271) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile.

Molecular Properties

Compound Name8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile
PubChem CID148751271
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#N)cc32)cc1
InChIInChI=1S/C30H33N5O3/c1-21-29(28(38)20-34-16-13-26(37)14-17-34)30-27(35(21)24-10-8-23(32-2)9-11-24)18-22(19-33-30)7-12-25(36)6-4-3-5-15-31/h8-11,18-19,26,37H,3-7,12-14,16-17,20H2,1H3
InChIKeyOESWEFFMJXJFQN-UHFFFAOYSA-N
XLogP5.11
TPSA103.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 71517367
2-[3-[(4-cyanophenyl)methyl]indolizin-1-yl]-2-oxo-N-pyridin-3-ylacetamide
CID 10452355
4-[6-(Difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118078611
4-[3-[2-(4-Hydroxypiperidin-1-yl)acetyl]-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085835
4-[2-Methyl-3-(2-piperidin-1-ylacetyl)-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085837
4-[3-[2-(4-Fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085853
4-[3-[2-(3-Fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085857
4-[5-Fluoro-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
CID 118085900
2-(4-cyanophenyl)-N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]acetamide
CID 118341214
2-(4-cyanophenyl)-N-[5-[7-fluoro-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
CID 118341228
2-(4-cyanophenyl)-N-[5-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-3-pyridinyl]acetamide
CID 118341231
2-(4-cyanophenyl)-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide
CID 121231217

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile?
The IUPAC name of 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile (CID 148751271) is 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile.
What is the SMILES notation for 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile?
The canonical SMILES for 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#N)cc32)cc1.
What is the InChIKey of 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile?
The InChIKey is OESWEFFMJXJFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-21-29(28(38)20-34-16-13-26(37)14-17-34)30-27(35(21)24-10-8-23(32-2)9-11-24)18-22(19-33-30)7-12-25(36)6-4-3-5-15-31/h8-11,18-19,26,37H,3-7,12-14,16-17,20H2,1H3.
What are the key properties of 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile?
8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile has a molecular weight of 511.63 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile is sourced from PubChem (CID 148751271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).