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

C28H26ClN9O3 — CID 118106026

IUPACtert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cn1
InChIInChI=1S/C28H26ClN9O3/c1-28(2,3)41-27(40)34-24-9-4-16(13-30-24)26-31-14-21(33-26)23-8-6-19-10-17(11-25(39)38(19)23)20-12-18(29)5-7-22(20)37-15-32-35-36-37/h4-5,7,9-15,23H,6,8H2,1-3H3,(H,31,33)(H,30,34,40)
InChIKeyRPZNEBUEDXXLTM-UHFFFAOYSA-N
MW572.03 g/mol
LogP4.81
Rot. Bonds5

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

tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate (PubChem CID 118106026) has the molecular formula C28H26ClN9O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate
PubChem CID118106026
Molecular FormulaC28H26ClN9O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Nametert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cn1
InChIInChI=1S/C28H26ClN9O3/c1-28(2,3)41-27(40)34-24-9-4-16(13-30-24)26-31-14-21(33-26)23-8-6-19-10-17(11-25(39)38(19)23)20-12-18(29)5-7-22(20)37-15-32-35-36-37/h4-5,7,9-15,23H,6,8H2,1-3H3,(H,31,33)(H,30,34,40)
InChIKeyRPZNEBUEDXXLTM-UHFFFAOYSA-N
XLogP4.81
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.03
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate (CID 118106026) is tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ncc(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cn1.
What is the InChIKey of tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate?
The InChIKey is RPZNEBUEDXXLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN9O3/c1-28(2,3)41-27(40)34-24-9-4-16(13-30-24)26-31-14-21(33-26)23-8-6-19-10-17(11-25(39)38(19)23)20-12-18(29)5-7-22(20)37-15-32-35-36-37/h4-5,7,9-15,23H,6,8H2,1-3H3,(H,31,33)(H,30,34,40).
What are the key properties of tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate has a molecular weight of 572.03 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118106026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).