4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone

C41H41N11O4 — CID 158237203

IUPAC4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone
SMILESCOc1cnc2[nH]ccc2c1N1CCN(C(=O)c2ccc(C#N)cc2)C2(CC2)C1.COc1cnc2[nH]ccc2c1N1CCN(C(=O)c2cnccn2)C2(CC2)C1
InChIInChI=1S/C22H21N5O2.C19H20N6O2/c1-29-18-13-25-20-17(6-9-24-20)19(18)26-10-11-27(22(14-26)7-8-22)21(28)16-4-2-15(12-23)3-5-16;1-27-15-11-23-17-13(2-5-22-17)16(15)24-8-9-25(19(12-24)3-4-19)18(26)14-10-20-6-7-21-14/h2-6,9,13H,7-8,10-11,14H2,1H3,(H,24,25);2,5-7,10-11H,3-4,8-9,12H2,1H3,(H,22,23)
InChIKeyGFCLNACRGMRFHN-UHFFFAOYSA-N
MW751.85 g/mol
LogP4.79
Rot. Bonds6

About 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone

4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone (PubChem CID 158237203) has the molecular formula C41H41N11O4 and a molecular weight of 751.85 g/mol. Its IUPAC name is 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone
PubChem CID158237203
Molecular FormulaC41H41N11O4
Molecular Weight751.85 g/mol
Exact Mass751.33
IUPAC Name4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone
SMILESCOc1cnc2[nH]ccc2c1N1CCN(C(=O)c2ccc(C#N)cc2)C2(CC2)C1.COc1cnc2[nH]ccc2c1N1CCN(C(=O)c2cnccn2)C2(CC2)C1
InChIInChI=1S/C22H21N5O2.C19H20N6O2/c1-29-18-13-25-20-17(6-9-24-20)19(18)26-10-11-27(22(14-26)7-8-22)21(28)16-4-2-15(12-23)3-5-16;1-27-15-11-23-17-13(2-5-22-17)16(15)24-8-9-25(19(12-24)3-4-19)18(26)14-10-20-6-7-21-14/h2-6,9,13H,7-8,10-11,14H2,1H3,(H,24,25);2,5-7,10-11H,3-4,8-9,12H2,1H3,(H,22,23)
InChIKeyGFCLNACRGMRFHN-UHFFFAOYSA-N
XLogP4.79
TPSA172.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.85
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone?
The IUPAC name of 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone (CID 158237203) is 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone is COc1cnc2[nH]ccc2c1N1CCN(C(=O)c2ccc(C#N)cc2)C2(CC2)C1.COc1cnc2[nH]ccc2c1N1CCN(C(=O)c2cnccn2)C2(CC2)C1.
What is the InChIKey of 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone?
The InChIKey is GFCLNACRGMRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2.C19H20N6O2/c1-29-18-13-25-20-17(6-9-24-20)19(18)26-10-11-27(22(14-26)7-8-22)21(28)16-4-2-15(12-23)3-5-16;1-27-15-11-23-17-13(2-5-22-17)16(15)24-8-9-25(19(12-24)3-4-19)18(26)14-10-20-6-7-21-14/h2-6,9,13H,7-8,10-11,14H2,1H3,(H,24,25);2,5-7,10-11H,3-4,8-9,12H2,1H3,(H,22,23).
What are the key properties of 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone?
4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone has a molecular weight of 751.85 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzonitrile;[7-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 158237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).