N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide

C29H33N5O3 — CID 170554520

IUPACN-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide
SMILESCOc1ccc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIInChI=1S/C29H33N5O3/c1-20-23-16-22(21-13-14-28(36-2)31-18-21)17-26(29(23)33-19-32-20)37-15-9-5-3-4-6-12-27(35)34-25-11-8-7-10-24(25)30/h7-8,10-11,13-14,16-19H,3-6,9,12,15,30H2,1-2H3,(H,34,35)
InChIKeyGZVADPMTZLUXJK-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.95
Rot. Bonds12

About N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide

N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide (PubChem CID 170554520) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide
PubChem CID170554520
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC NameN-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide
SMILESCOc1ccc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIInChI=1S/C29H33N5O3/c1-20-23-16-22(21-13-14-28(36-2)31-18-21)17-26(29(23)33-19-32-20)37-15-9-5-3-4-6-12-27(35)34-25-11-8-7-10-24(25)30/h7-8,10-11,13-14,16-19H,3-6,9,12,15,30H2,1-2H3,(H,34,35)
InChIKeyGZVADPMTZLUXJK-UHFFFAOYSA-N
XLogP5.95
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide?
The IUPAC name of N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide (CID 170554520) is N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide.
What is the SMILES notation for N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide?
The canonical SMILES for N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide is COc1ccc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1.
What is the InChIKey of N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide?
The InChIKey is GZVADPMTZLUXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20-23-16-22(21-13-14-28(36-2)31-18-21)17-26(29(23)33-19-32-20)37-15-9-5-3-4-6-12-27(35)34-25-11-8-7-10-24(25)30/h7-8,10-11,13-14,16-19H,3-6,9,12,15,30H2,1-2H3,(H,34,35).
What are the key properties of N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide?
N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide has a molecular weight of 499.62 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-8-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxyoctanamide is sourced from PubChem (CID 170554520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).