tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate

C28H26ClN5O3 — CID 161189338

About tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate

tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate (PubChem CID 161189338) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate
• PubChem CID: 161189338
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(CC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cnc32)cc1
• InChI: InChI=1S/C28H26ClN5O3/c1-28(2,3)37-27(36)18-6-4-17(5-7-18)12-25(35)22-10-8-19-13-20(15-30-26(19)22)23-14-21(29)9-11-24(23)34-16-31-32-33-34/h4-7,9,11,13-16,22H,8,10,12H2,1-3H3
• InChIKey: PTPPTAXHPYUGOQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate (CID 161189338) is tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate?

The InChIKey is PTPPTAXHPYUGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-28(2,3)37-27(36)18-6-4-17(5-7-18)12-25(35)22-10-8-19-13-20(15-30-26(19)22)23-14-21(29)9-11-24(23)34-16-31-32-33-34/h4-7,9,11,13-16,22H,8,10,12H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate has a molecular weight of 516.00 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 161189338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).