N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide

C30H25N7O4 — CID 135134609

IUPACN-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)c2cc1OC
InChIInChI=1S/C30H25N7O4/c1-39-23-16-21-22(17-24(23)40-2)34-27(20-12-6-10-18-11-7-13-31-25(18)20)35-26(21)32-14-15-33-28(38)30-37-36-29(41-30)19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyKBNLWFFXVLSZCH-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.75
Rot. Bonds9

About N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide

N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134609) has the molecular formula C30H25N7O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID135134609
Molecular FormulaC30H25N7O4
Molecular Weight547.58 g/mol
Exact Mass547.20
IUPAC NameN-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)c2cc1OC
InChIInChI=1S/C30H25N7O4/c1-39-23-16-21-22(17-24(23)40-2)34-27(20-12-6-10-18-11-7-13-31-25(18)20)35-26(21)32-14-15-33-28(38)30-37-36-29(41-30)19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyKBNLWFFXVLSZCH-UHFFFAOYSA-N
XLogP4.75
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (CID 135134609) is N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(-c3cccc4cccnc34)nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)c2cc1OC.
What is the InChIKey of N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KBNLWFFXVLSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O4/c1-39-23-16-21-22(17-24(23)40-2)34-27(20-12-6-10-18-11-7-13-31-25(18)20)35-26(21)32-14-15-33-28(38)30-37-36-29(41-30)19-8-4-3-5-9-19/h3-13,16-17H,14-15H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxy-2-quinolin-8-ylquinazolin-4-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).