5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

C32H36N4O3 — CID 159803285

IUPAC5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(=O)Cc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C4CCCC4)C5)cn3C)c2C)cc1C#N
InChIInChI=1S/C32H36N4O3/c1-19-25(13-27(37)21-10-11-28(39-3)24(12-21)14-33)15-34-31-29(19)26(18-35(31)2)30-22-8-9-23(30)17-36(16-22)32(38)20-6-4-5-7-20/h10-12,15,18,20,22-23,30H,4-9,13,16-17H2,1-3H3/t22-,23+,30?
InChIKeyNKBIWOQNWACYPW-ONCRSHKTSA-N
MW524.67 g/mol
LogP5.33
Rot. Bonds6

About 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (PubChem CID 159803285) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
PubChem CID159803285
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(=O)Cc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C4CCCC4)C5)cn3C)c2C)cc1C#N
InChIInChI=1S/C32H36N4O3/c1-19-25(13-27(37)21-10-11-28(39-3)24(12-21)14-33)15-34-31-29(19)26(18-35(31)2)30-22-8-9-23(30)17-36(16-22)32(38)20-6-4-5-7-20/h10-12,15,18,20,22-23,30H,4-9,13,16-17H2,1-3H3/t22-,23+,30?
InChIKeyNKBIWOQNWACYPW-ONCRSHKTSA-N
XLogP5.33
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (CID 159803285) is 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is COc1ccc(C(=O)Cc2cnc3c(c(C4[C@@H]5CC[C@H]4CN(C(=O)C4CCCC4)C5)cn3C)c2C)cc1C#N.
What is the InChIKey of 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?
The InChIKey is NKBIWOQNWACYPW-ONCRSHKTSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-19-25(13-27(37)21-10-11-28(39-3)24(12-21)14-33)15-34-31-29(19)26(18-35(31)2)30-22-8-9-23(30)17-36(16-22)32(38)20-6-4-5-7-20/h10-12,15,18,20,22-23,30H,4-9,13,16-17H2,1-3H3/t22-,23+,30?.
What are the key properties of 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?
5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile has a molecular weight of 524.67 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is sourced from PubChem (CID 159803285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).