methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate

C28H23N3O4 — CID 86740705

IUPACmethyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)c2ccc3c(=O)n4c(nc3c2)C(=Cc2ccccc2)CC4)c1
InChIInChI=1S/C28H23N3O4/c1-30(26(32)20-9-6-10-21(16-20)28(34)35-2)22-11-12-23-24(17-22)29-25-19(13-14-31(25)27(23)33)15-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3
InChIKeyOGRYSRLAGVNCLO-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.40
Rot. Bonds4

About methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate

methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate (PubChem CID 86740705) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
PubChem CID86740705
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Namemethyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)c2ccc3c(=O)n4c(nc3c2)C(=Cc2ccccc2)CC4)c1
InChIInChI=1S/C28H23N3O4/c1-30(26(32)20-9-6-10-21(16-20)28(34)35-2)22-11-12-23-24(17-22)29-25-19(13-14-31(25)27(23)33)15-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3
InChIKeyOGRYSRLAGVNCLO-UHFFFAOYSA-N
XLogP4.40
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate with MolForge

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Related Compounds

methyl 6-benzylidene-11-oxo-8,9-dihydro-7H-pyrido[2,1-b]quinazoline-2-carboxylate
CID 150983281
methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 13282366
methyl 4-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-4-oxobutanoate
CID 54398765
methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959
3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 54091701
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 9033519
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88679354
2,2-dimethyl-3-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 70456753
2,2-dimethyl-3-[[3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 54341825
(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54771019
(Z)-4-[[3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
CID 70456612

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate (CID 86740705) is methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(C)c2ccc3c(=O)n4c(nc3c2)C(=Cc2ccccc2)CC4)c1.
What is the InChIKey of methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate?
The InChIKey is OGRYSRLAGVNCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-30(26(32)20-9-6-10-21(16-20)28(34)35-2)22-11-12-23-24(17-22)29-25-19(13-14-31(25)27(23)33)15-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate?
methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate is sourced from PubChem (CID 86740705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).