12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C24H22ClN5O — CID 58266518

About 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266518) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

• Compound Name: 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• PubChem CID: 58266518
• Molecular Formula: C24H22ClN5O
• Molecular Weight: 431.93 g/mol
• Exact Mass: 431.15
• IUPAC Name: 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
• SMILES: COc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc(Cl)c1CN1CCCCC1
• InChI: InChI=1S/C24H22ClN5O/c1-31-23-9-15(8-21(25)20(23)14-30-5-3-2-4-6-30)16-7-19-18-10-17(11-26)27-13-22(18)29-24(19)28-12-16/h7-10,12-13H,2-6,14H2,1H3,(H,28,29)
• InChIKey: ANZYUSQCJYCDCG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 77.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The IUPAC name of 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266518) is 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

What is the SMILES notation for 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The canonical SMILES for 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is COc1cc(-c2cnc3[nH]c4cnc(C#N)cc4c3c2)cc(Cl)c1CN1CCCCC1.

What is the InChIKey of 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

The InChIKey is ANZYUSQCJYCDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-31-23-9-15(8-21(25)20(23)14-30-5-3-2-4-6-30)16-7-19-18-10-17(11-26)27-13-22(18)29-24(19)28-12-16/h7-10,12-13H,2-6,14H2,1H3,(H,28,29).

What are the key properties of 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?

12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 431.93 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).