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

C28H26ClN9O4 — CID 140815812

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

(2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 140815812) has the molecular formula C28H26ClN9O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate
• PubChem CID: 140815812
• Molecular Formula: C28H26ClN9O4
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.18
• IUPAC Name: (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate
• SMILES: CC(C)(O)COC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cn1
• InChI: InChI=1S/C28H26ClN9O4/c1-28(2,41)14-42-27(40)34-24-8-3-16(12-30-24)21-13-31-26(33-21)23-7-5-19-9-17(10-25(39)38(19)23)20-11-18(29)4-6-22(20)37-15-32-35-36-37/h3-4,6,8-13,15,23,41H,5,7,14H2,1-2H3,(H,31,33)(H,30,34,40)/t23-/m0/s1
• InChIKey: GUSSYOXZVUJAJA-QHCPKHFHSA-N
• XLogP: 3.78
• TPSA: 165.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate?

The IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate (CID 140815812) is (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate?

The canonical SMILES for (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate is CC(C)(O)COC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cn1.

What is the InChIKey of (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate?

The InChIKey is GUSSYOXZVUJAJA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26ClN9O4/c1-28(2,41)14-42-27(40)34-24-8-3-16(12-30-24)21-13-31-26(33-21)23-7-5-19-9-17(10-25(39)38(19)23)20-11-18(29)4-6-22(20)37-15-32-35-36-37/h3-4,6,8-13,15,23,41H,5,7,14H2,1-2H3,(H,31,33)(H,30,34,40)/t23-/m0/s1.

What are the key properties of (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate?

(2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 588.03 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-methylpropyl) N-[5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140815812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).