N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide

C28H29N3O3 — CID 1434244

IUPACN-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C(C)(C)C)cc3c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-18-29-24-15-14-21(30-27(33)28(2,3)4)16-23(24)26(32)31(18)17-19-10-12-20(13-11-19)22-8-6-7-9-25(22)34-5/h6-16H,17H2,1-5H3,(H,30,33)
InChIKeyMRBDRGFECSYMSI-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.41
Rot. Bonds5

About N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide

N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide (PubChem CID 1434244) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide
PubChem CID1434244
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide
SMILESCOc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C(C)(C)C)cc3c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-18-29-24-15-14-21(30-27(33)28(2,3)4)16-23(24)26(32)31(18)17-19-10-12-20(13-11-19)22-8-6-7-9-25(22)34-5/h6-16H,17H2,1-5H3,(H,30,33)
InChIKeyMRBDRGFECSYMSI-UHFFFAOYSA-N
XLogP5.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide (CID 1434244) is N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide is COc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C(C)(C)C)cc3c2=O)cc1.
What is the InChIKey of N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide?
The InChIKey is MRBDRGFECSYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-29-24-15-14-21(30-27(33)28(2,3)4)16-23(24)26(32)31(18)17-19-10-12-20(13-11-19)22-8-6-7-9-25(22)34-5/h6-16H,17H2,1-5H3,(H,30,33).
What are the key properties of N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide?
N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide has a molecular weight of 455.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-methoxyphenyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 1434244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).