N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C26H30N4O3 — CID 44564438

IUPACN-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H30N4O3/c1-3-26(31)29-24-16-21-22(15-20-7-4-6-19(2)14-20)27-18-28-23(21)17-25(24)33-11-5-8-30-9-12-32-13-10-30/h3-4,6-7,14,16-18H,1,5,8-13,15H2,2H3,(H,29,31)
InChIKeySJLWTBDKYQGYLP-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.75
Rot. Bonds9

About N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 44564438) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID44564438
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H30N4O3/c1-3-26(31)29-24-16-21-22(15-20-7-4-6-19(2)14-20)27-18-28-23(21)17-25(24)33-11-5-8-30-9-12-32-13-10-30/h3-4,6-7,14,16-18H,1,5,8-13,15H2,2H3,(H,29,31)
InChIKeySJLWTBDKYQGYLP-UHFFFAOYSA-N
XLogP3.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 44564438) is N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is SJLWTBDKYQGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-26(31)29-24-16-21-22(15-20-7-4-6-19(2)14-20)27-18-28-23(21)17-25(24)33-11-5-8-30-9-12-32-13-10-30/h3-4,6-7,14,16-18H,1,5,8-13,15H2,2H3,(H,29,31).
What are the key properties of N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methylphenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).