(E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C30H24Cl2N8O2 — CID 66939035

About (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66939035) has the molecular formula C30H24Cl2N8O2 and a molecular weight of 599.48 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 66939035
• Molecular Formula: C30H24Cl2N8O2
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.14
• IUPAC Name: (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)CCC(=O)N3)c(Cl)[nH]1
• InChI: InChI=1S/C30H24Cl2N8O2/c31-22-9-11-25(40-17-33-38-39-40)20(16-22)8-13-27(42)35-24(14-18-4-2-1-3-5-18)30-36-28(29(32)37-30)21-6-10-23-19(15-21)7-12-26(41)34-23/h1-6,8-11,13,15-17,24H,7,12,14H2,(H,34,41)(H,35,42)(H,36,37)/b13-8+/t24-/m0/s1
• InChIKey: PRNQIOBIHRZBHI-IEKAHNGHSA-N
• XLogP: 5.36
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 66939035) is (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)CCC(=O)N3)c(Cl)[nH]1.

What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is PRNQIOBIHRZBHI-IEKAHNGHSA-N. The full InChI is InChI=1S/C30H24Cl2N8O2/c31-22-9-11-25(40-17-33-38-39-40)20(16-22)8-13-27(42)35-24(14-18-4-2-1-3-5-18)30-36-28(29(32)37-30)21-6-10-23-19(15-21)7-12-26(41)34-23/h1-6,8-11,13,15-17,24H,7,12,14H2,(H,34,41)(H,35,42)(H,36,37)/b13-8+/t24-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 599.48 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-[5-chloro-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66939035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).