2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide

C31H29N7O4 — CID 162717037

IUPAC2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=O)N(C3C4=CC=CC=C4)CC(=O)NCC5=NC6=C(C=CC=C6N5)C(=O)N)C
InChIInChI=1S/C31H29N7O4/c1-17-27(18(2)42-36-17)20-12-13-24-22(14-20)29(19-8-5-4-6-9-19)38(31(41)37(24)3)16-26(39)33-15-25-34-23-11-7-10-21(30(32)40)28(23)35-25/h4-14,29H,15-16H2,1-3H3,(H2,32,40)(H,33,39)(H,34,35)
InChIKeyQHEYBDYWUSNRBP-UHFFFAOYSA-N
MW563.60 g/mol
LogP2.80
Rot. Bonds7

About 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide

2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 162717037) has the molecular formula C31H29N7O4 and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID162717037
Molecular FormulaC31H29N7O4
Molecular Weight563.60 g/mol
Exact Mass563.23
IUPAC Name2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=O)N(C3C4=CC=CC=C4)CC(=O)NCC5=NC6=C(C=CC=C6N5)C(=O)N)C
InChIInChI=1S/C31H29N7O4/c1-17-27(18(2)42-36-17)20-12-13-24-22(14-20)29(19-8-5-4-6-9-19)38(31(41)37(24)3)16-26(39)33-15-25-34-23-11-7-10-21(30(32)40)28(23)35-25/h4-14,29H,15-16H2,1-3H3,(H2,32,40)(H,33,39)(H,34,35)
InChIKeyQHEYBDYWUSNRBP-UHFFFAOYSA-N
XLogP2.80
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity1010

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide (CID 162717037) is 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide is CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=O)N(C3C4=CC=CC=C4)CC(=O)NCC5=NC6=C(C=CC=C6N5)C(=O)N)C.
What is the InChIKey of 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is QHEYBDYWUSNRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-17-27(18(2)42-36-17)20-12-13-24-22(14-20)29(19-8-5-4-6-9-19)38(31(41)37(24)3)16-26(39)33-15-25-34-23-11-7-10-21(30(32)40)28(23)35-25/h4-14,29H,15-16H2,1-3H3,(H2,32,40)(H,33,39)(H,34,35).
What are the key properties of 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide?
2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 162717037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).