2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile

C33H46N7O5P — CID 122595725

About 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile

2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile (PubChem CID 122595725) has the molecular formula C33H46N7O5P and a molecular weight of 651.75 g/mol. Its IUPAC name is 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile.

Molecular Properties

• Compound Name: 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
• PubChem CID: 122595725
• Molecular Formula: C33H46N7O5P
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile
• SMILES: COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCCOP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C33H46N7O5P/c1-23(2)39(24(3)4)46(45-17-11-14-34)44-16-10-9-15-38-31-20-32(43-8)30(19-28(31)25(5)21-33(38,6)7)37-36-29-13-12-27(40(41)42)18-26(29)22-35/h12-13,18-20,23-25H,9-11,15-17,21H2,1-8H3/b37-36+
• InChIKey: BMXOBTNNKGQKMS-BSRQYYOTSA-N
• XLogP: 9.06
• TPSA: 149.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The IUPAC name of 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile (CID 122595725) is 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile.

What is the SMILES notation for 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The canonical SMILES for 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile is COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCCOP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

The InChIKey is BMXOBTNNKGQKMS-BSRQYYOTSA-N. The full InChI is InChI=1S/C33H46N7O5P/c1-23(2)39(24(3)4)46(45-17-11-14-34)44-16-10-9-15-38-31-20-32(43-8)30(19-28(31)25(5)21-33(38,6)7)37-36-29-13-12-27(40(41)42)18-26(29)22-35/h12-13,18-20,23-25H,9-11,15-17,21H2,1-8H3/b37-36+.

What are the key properties of 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile?

2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile has a molecular weight of 651.75 g/mol, XLogP of 9.06, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]diazenyl]-5-nitrobenzonitrile is sourced from PubChem (CID 122595725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).