N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide

C42H46N8O5 — CID 53326035

IUPACN-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide
SMILESCC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2[C@@](C)(c2ccc(OCc3cn(CCOCCOCCN=[N+]=[N-])nn3)cc2)CC1(C)C
InChIInChI=1S/C42H46N8O5/c1-30(51)50-39-19-16-35(45-40(52)33-12-10-32(11-13-33)31-8-6-5-7-9-31)26-38(39)42(4,29-41(50,2)3)34-14-17-37(18-15-34)55-28-36-27-49(48-46-36)21-23-54-25-24-53-22-20-44-47-43/h5-19,26-27H,20-25,28-29H2,1-4H3,(H,45,52)/t42-/m1/s1
InChIKeyOPXOWGCLWBBZBP-HUESYALOSA-N
MW742.88 g/mol
LogP7.96
Rot. Bonds16

About N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide

N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide (PubChem CID 53326035) has the molecular formula C42H46N8O5 and a molecular weight of 742.88 g/mol. Its IUPAC name is N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide
PubChem CID53326035
Molecular FormulaC42H46N8O5
Molecular Weight742.88 g/mol
Exact Mass742.36
IUPAC NameN-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide
SMILESCC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2[C@@](C)(c2ccc(OCc3cn(CCOCCOCCN=[N+]=[N-])nn3)cc2)CC1(C)C
InChIInChI=1S/C42H46N8O5/c1-30(51)50-39-19-16-35(45-40(52)33-12-10-32(11-13-33)31-8-6-5-7-9-31)26-38(39)42(4,29-41(50,2)3)34-14-17-37(18-15-34)55-28-36-27-49(48-46-36)21-23-54-25-24-53-22-20-44-47-43/h5-19,26-27H,20-25,28-29H2,1-4H3,(H,45,52)/t42-/m1/s1
InChIKeyOPXOWGCLWBBZBP-HUESYALOSA-N
XLogP7.96
TPSA156.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide?
The IUPAC name of N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide (CID 53326035) is N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide is CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2[C@@](C)(c2ccc(OCc3cn(CCOCCOCCN=[N+]=[N-])nn3)cc2)CC1(C)C.
What is the InChIKey of N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide?
The InChIKey is OPXOWGCLWBBZBP-HUESYALOSA-N. The full InChI is InChI=1S/C42H46N8O5/c1-30(51)50-39-19-16-35(45-40(52)33-12-10-32(11-13-33)31-8-6-5-7-9-31)26-38(39)42(4,29-41(50,2)3)34-14-17-37(18-15-34)55-28-36-27-49(48-46-36)21-23-54-25-24-53-22-20-44-47-43/h5-19,26-27H,20-25,28-29H2,1-4H3,(H,45,52)/t42-/m1/s1.
What are the key properties of N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide?
N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide has a molecular weight of 742.88 g/mol, XLogP of 7.96, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-acetyl-4-[4-[[1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-2,2,4-trimethyl-3H-quinolin-6-yl]-4-phenylbenzamide is sourced from PubChem (CID 53326035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).