N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

C26H21ClN6O3 — CID 66938985

About N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide

N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide (PubChem CID 66938985) has the molecular formula C26H21ClN6O3 and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
• PubChem CID: 66938985
• Molecular Formula: C26H21ClN6O3
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
• SMILES: O=C(C=Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1
• InChI: InChI=1S/C26H21ClN6O3/c27-25-24(16-6-8-19-18(11-16)21(34)12-23(36)30-19)32-26(33-25)20(10-15-4-2-1-3-5-15)31-22(35)9-7-17-13-28-14-29-17/h1-9,11-14,20H,10H2,(H,28,29)(H,31,35)(H,32,33)(H2,30,34,36)/t20-/m0/s1
• InChIKey: LACHAIXMRRYRND-FQEVSTJZSA-N
• XLogP: 4.11
• TPSA: 139.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide (CID 66938985) is N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide.

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

The canonical SMILES for N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is O=C(C=Cc1cnc[nH]1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1.

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

The InChIKey is LACHAIXMRRYRND-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21ClN6O3/c27-25-24(16-6-8-19-18(11-16)21(34)12-23(36)30-19)32-26(33-25)20(10-15-4-2-1-3-5-15)31-22(35)9-7-17-13-28-14-29-17/h1-9,11-14,20H,10H2,(H,28,29)(H,31,35)(H,32,33)(H2,30,34,36)/t20-/m0/s1.

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

N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide has a molecular weight of 500.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-(1H-imidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 66938985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).