methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C36H30ClN5O3 — CID 161077896

About methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 161077896) has the molecular formula C36H30ClN5O3 and a molecular weight of 616.12 g/mol. Its IUPAC name is methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 161077896
• Molecular Formula: C36H30ClN5O3
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.20
• IUPAC Name: methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C#N)cn3)cn1)c1cccc-2c1
• InChI: InChI=1S/C36H30ClN5O3/c1-45-36(44)16-23-9-12-30-26-6-4-5-25(17-26)29(7-2-3-8-35(43)41-33(30)15-23)32-13-10-27(21-39-32)31-18-28(37)11-14-34(31)42-22-24(19-38)20-40-42/h4-6,9-15,17-18,20-22,29H,2-3,7-8,16H2,1H3,(H,41,43)
• InChIKey: UFNHVAKTOREXGU-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 161077896) is methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C#N)cn3)cn1)c1cccc-2c1.

What is the InChIKey of methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is UFNHVAKTOREXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN5O3/c1-45-36(44)16-23-9-12-30-26-6-4-5-25(17-26)29(7-2-3-8-35(43)41-33(30)15-23)32-13-10-27(21-39-32)31-18-28(37)11-14-34(31)42-22-24(19-38)20-40-42/h4-6,9-15,17-18,20-22,29H,2-3,7-8,16H2,1H3,(H,41,43).

What are the key properties of methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 616.12 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[14-[5-[5-chloro-2-(4-cyanopyrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 161077896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).