prop-2-enyl N-[6-[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

C27H22ClN9O3 — CID 118106036

About prop-2-enyl N-[6-[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

prop-2-enyl N-[6-[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 118106036) has the molecular formula C27H22ClN9O3 and a molecular weight of 555.99 g/mol. Its IUPAC name is prop-2-enyl N-[6-[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: prop-2-enyl N-[6-[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: 118106036
• Molecular Formula: C27H22ClN9O3
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.15
• IUPAC Name: prop-2-enyl N-[6-[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: C=CCOC(=O)Nc1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)n1
• InChI: InChI=1S/C27H22ClN9O3/c1-2-10-40-27(39)33-24-5-3-4-20(31-24)21-14-29-26(32-21)23-9-7-18-11-16(12-25(38)37(18)23)19-13-17(28)6-8-22(19)36-15-30-34-35-36/h2-6,8,11-15,23H,1,7,9-10H2,(H,29,32)(H,31,33,39)/t23-/m0/s1
• InChIKey: DFMGPFCZFKKSAD-QHCPKHFHSA-N
• XLogP: 4.20
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-[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 prop-2-enyl N-[6-[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 118106036) is prop-2-enyl N-[6-[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 prop-2-enyl N-[6-[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 prop-2-enyl N-[6-[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 C=CCOC(=O)Nc1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)n1.

What is the InChIKey of prop-2-enyl N-[6-[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 DFMGPFCZFKKSAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22ClN9O3/c1-2-10-40-27(39)33-24-5-3-4-20(31-24)21-14-29-26(32-21)23-9-7-18-11-16(12-25(38)37(18)23)19-13-17(28)6-8-22(19)36-15-30-34-35-36/h2-6,8,11-15,23H,1,7,9-10H2,(H,29,32)(H,31,33,39)/t23-/m0/s1.

What are the key properties of prop-2-enyl N-[6-[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?

prop-2-enyl N-[6-[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 555.99 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[6-[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 118106036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).