methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

C29H29N5O4 — CID 10142320

IUPACmethyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3nc4ccccc4n3CCN(C)C)c2=O)cc1
InChIInChI=1S/C29H29N5O4/c1-31(2)16-17-32-25-11-7-5-9-23(25)30-26(32)19-33-24-10-6-4-8-22(24)27(35)34(29(33)37)18-20-12-14-21(15-13-20)28(36)38-3/h4-15H,16-19H2,1-3H3
InChIKeyVGEMFKGZRTXPTC-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.96
Rot. Bonds8

About methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (PubChem CID 10142320) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
PubChem CID10142320
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Namemethyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3nc4ccccc4n3CCN(C)C)c2=O)cc1
InChIInChI=1S/C29H29N5O4/c1-31(2)16-17-32-25-11-7-5-9-23(25)30-26(32)19-33-24-10-6-4-8-22(24)27(35)34(29(33)37)18-20-12-14-21(15-13-20)28(36)38-3/h4-15H,16-19H2,1-3H3
InChIKeyVGEMFKGZRTXPTC-UHFFFAOYSA-N
XLogP2.96
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (CID 10142320) is methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3nc4ccccc4n3CCN(C)C)c2=O)cc1.
What is the InChIKey of methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The InChIKey is VGEMFKGZRTXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-31(2)16-17-32-25-11-7-5-9-23(25)30-26(32)19-33-24-10-6-4-8-22(24)27(35)34(29(33)37)18-20-12-14-21(15-13-20)28(36)38-3/h4-15H,16-19H2,1-3H3.
What are the key properties of methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 511.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 10142320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).