N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide

C26H25N3O4 — CID 135996003

IUPACN-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H25N3O4/c1-32-20-12-5-10-19(16-20)17-27-26(31)24-28-21-13-6-14-22(23(21)25(30)29-24)33-15-7-11-18-8-3-2-4-9-18/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyLDNNWMRHFHSZRE-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.87
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide

N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide (PubChem CID 135996003) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
PubChem CID135996003
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3cccc(OCCCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C26H25N3O4/c1-32-20-12-5-10-19(16-20)17-27-26(31)24-28-21-13-6-14-22(23(21)25(30)29-24)33-15-7-11-18-8-3-2-4-9-18/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyLDNNWMRHFHSZRE-UHFFFAOYSA-N
XLogP3.87
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide (CID 135996003) is N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3cccc(OCCCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide?
The InChIKey is LDNNWMRHFHSZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-20-12-5-10-19(16-20)17-27-26(31)24-28-21-13-6-14-22(23(21)25(30)29-24)33-15-7-11-18-8-3-2-4-9-18/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-oxo-5-(3-phenylpropoxy)-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135996003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).