methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C31H27ClN8O3 — CID 159134586

About methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 159134586) has the molecular formula C31H27ClN8O3 and a molecular weight of 595.06 g/mol. Its IUPAC name is methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 159134586
• Molecular Formula: C31H27ClN8O3
• Molecular Weight: 595.06 g/mol
• Exact Mass: 594.19
• IUPAC Name: methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-n3cnnn3)cn1)c1cc-2ncn1
• InChI: InChI=1S/C31H27ClN8O3/c1-43-31(42)13-19-6-9-23-27-15-26(34-17-35-27)22(4-2-3-5-30(41)37-28(23)12-19)25-10-7-20(16-33-25)24-14-21(32)8-11-29(24)40-18-36-38-39-40/h6-12,14-18,22H,2-5,13H2,1H3,(H,37,41)
• InChIKey: KHIATICPWKCDNB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 137.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.06
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 159134586) is methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-n3cnnn3)cn1)c1cc-2ncn1.

What is the InChIKey of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is KHIATICPWKCDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O3/c1-43-31(42)13-19-6-9-23-27-15-26(34-17-35-27)22(4-2-3-5-30(41)37-28(23)12-19)25-10-7-20(16-33-25)24-14-21(32)8-11-29(24)40-18-36-38-39-40/h6-12,14-18,22H,2-5,13H2,1H3,(H,37,41).

What are the key properties of methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[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-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 595.06 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-9-oxo-8,16,18-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 159134586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).