3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile

C22H21N7O — CID 68982201

IUPAC3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC(Cc2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)C1
InChIInChI=1S/C22H21N7O/c23-7-5-19(30)29-10-2-3-14(13-29)11-18-27-20-15-6-9-24-12-17(15)26-22-16(21(20)28-18)4-1-8-25-22/h1,4,6,8-9,12,14H,2-3,5,10-11,13H2,(H,25,26)(H,27,28)
InChIKeyALUYBUPWNDNYKT-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.29
Rot. Bonds3

About 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile

3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile (PubChem CID 68982201) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile
PubChem CID68982201
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCCC(Cc2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)C1
InChIInChI=1S/C22H21N7O/c23-7-5-19(30)29-10-2-3-14(13-29)11-18-27-20-15-6-9-24-12-17(15)26-22-16(21(20)28-18)4-1-8-25-22/h1,4,6,8-9,12,14H,2-3,5,10-11,13H2,(H,25,26)(H,27,28)
InChIKeyALUYBUPWNDNYKT-UHFFFAOYSA-N
XLogP3.29
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile (CID 68982201) is 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCCC(Cc2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)C1.
What is the InChIKey of 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile?
The InChIKey is ALUYBUPWNDNYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c23-7-5-19(30)29-10-2-3-14(13-29)11-18-27-20-15-6-9-24-12-17(15)26-22-16(21(20)28-18)4-1-8-25-22/h1,4,6,8-9,12,14H,2-3,5,10-11,13H2,(H,25,26)(H,27,28).
What are the key properties of 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile?
3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile has a molecular weight of 399.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-ylmethyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 68982201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).