(E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C26H26Cl2N6O3 — CID 157246472

About (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 157246472) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 157246472
• Molecular Formula: C26H26Cl2N6O3
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.14
• IUPAC Name: (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: O=C(Cc1cccc(Cl)c1)[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C26H26Cl2N6O3/c27-20-3-1-2-18(12-20)13-25(35)24-15-22(32-8-10-37-11-9-32)16-33(24)26(36)7-4-19-14-21(28)5-6-23(19)34-17-29-30-31-34/h1-7,12,14,17,22,24H,8-11,13,15-16H2/b7-4+/t22-,24-/m0/s1
• InChIKey: AVVFXHQDHYRBDF-FRQHFVLNSA-N
• XLogP: 3.10
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 157246472) is (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(Cc1cccc(Cl)c1)[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is AVVFXHQDHYRBDF-FRQHFVLNSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c27-20-3-1-2-18(12-20)13-25(35)24-15-22(32-8-10-37-11-9-32)16-33(24)26(36)7-4-19-14-21(28)5-6-23(19)34-17-29-30-31-34/h1-7,12,14,17,22,24H,8-11,13,15-16H2/b7-4+/t22-,24-/m0/s1.

What are the key properties of (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 541.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 157246472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).