1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide

C24H25ClN8O3 — CID 123902233

About 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide

1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide (PubChem CID 123902233) has the molecular formula C24H25ClN8O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 123902233
• Molecular Formula: C24H25ClN8O3
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1cccnc1)C1CC(N2CCOCC2)CN1C(=O)C=Cc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C24H25ClN8O3/c25-18-4-5-21(33-16-27-29-30-33)17(12-18)3-6-23(34)32-15-20(31-8-10-36-11-9-31)13-22(32)24(35)28-19-2-1-7-26-14-19/h1-7,12,14,16,20,22H,8-11,13,15H2,(H,28,35)
• InChIKey: DUDBQYDGMDMPLX-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide (CID 123902233) is 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide is O=C(Nc1cccnc1)C1CC(N2CCOCC2)CN1C(=O)C=Cc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide?

The InChIKey is DUDBQYDGMDMPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O3/c25-18-4-5-21(33-16-27-29-30-33)17(12-18)3-6-23(34)32-15-20(31-8-10-36-11-9-31)13-22(32)24(35)28-19-2-1-7-26-14-19/h1-7,12,14,16,20,22H,8-11,13,15H2,(H,28,35).

What are the key properties of 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide?

1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123902233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).