1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

C34H34N6O6 — CID 23846311

About 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23846311) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 23846311
• Molecular Formula: C34H34N6O6
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.25
• IUPAC Name: 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C34H34N6O6/c1-23(7-4-5-17-37-22-26(16-18-41)35-36-37)34(44)29-20-28(40(45)46)13-14-31(29)38(33(34)43)21-24-8-6-10-27(19-24)39-30-11-3-2-9-25(30)12-15-32(39)42/h2-4,6-11,13-14,19-20,22-23,41,44H,5,12,15-18,21H2,1H3/b7-4+/t23-,34+/m0/s1
• InChIKey: MVBXDUPLRKQUCV-BNEGHKMASA-N
• XLogP: 4.35
• TPSA: 154.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (CID 23846311) is 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2cccc(N3C(=O)CCc4ccccc43)c2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

The InChIKey is MVBXDUPLRKQUCV-BNEGHKMASA-N. The full InChI is InChI=1S/C34H34N6O6/c1-23(7-4-5-17-37-22-26(16-18-41)35-36-37)34(44)29-20-28(40(45)46)13-14-31(29)38(33(34)43)21-24-8-6-10-27(19-24)39-30-11-3-2-9-25(30)12-15-32(39)42/h2-4,6-11,13-14,19-20,22-23,41,44H,5,12,15-18,21H2,1H3/b7-4+/t23-,34+/m0/s1.

What are the key properties of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?

1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 622.68 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23846311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).