tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid

C28H26ClN9O3 — CID 118106270

About tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid

tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid (PubChem CID 118106270) has the molecular formula C28H26ClN9O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid
• PubChem CID: 118106270
• Molecular Formula: C28H26ClN9O3
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.18
• IUPAC Name: tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ccc(-c2cnc(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)nc1
• InChI: InChI=1S/C28H26ClN9O3/c1-28(2,3)38(27(40)41)19-5-7-21(30-13-19)22-14-31-26(33-22)24-9-6-18-10-16(11-25(39)37(18)24)20-12-17(29)4-8-23(20)36-15-32-34-35-36/h4-5,7-8,10-15,24H,6,9H2,1-3H3,(H,31,33)(H,40,41)
• InChIKey: SIXJILKGMWIKJF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid?

The IUPAC name of tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid (CID 118106270) is tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid.

What is the SMILES notation for tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid?

The canonical SMILES for tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(-c2cnc(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)nc1.

What is the InChIKey of tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid?

The InChIKey is SIXJILKGMWIKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN9O3/c1-28(2,3)38(27(40)41)19-5-7-21(30-13-19)22-14-31-26(33-22)24-9-6-18-10-16(11-25(39)37(18)24)20-12-17(29)4-8-23(20)36-15-32-34-35-36/h4-5,7-8,10-15,24H,6,9H2,1-3H3,(H,31,33)(H,40,41).

What are the key properties of tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid?

tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid has a molecular weight of 572.03 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-[2-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 118106270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).