4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide

C29H29N3O3 — CID 55605119

IUPAC4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-29-18-17-27(34)32(29)25-15-8-6-13-23(25)28(35)31(29)19-9-16-26(33)30-24-14-7-5-12-22(24)20-21-10-3-2-4-11-21/h2-8,10-15H,9,16-20H2,1H3,(H,30,33)
InChIKeyWTQNEWMXEOIMOW-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds7

About 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide (PubChem CID 55605119) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide.

Molecular Properties

Compound Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
PubChem CID55605119
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-29-18-17-27(34)32(29)25-15-8-6-13-23(25)28(35)31(29)19-9-16-26(33)30-24-14-7-5-12-22(24)20-21-10-3-2-4-11-21/h2-8,10-15H,9,16-20H2,1H3,(H,30,33)
InChIKeyWTQNEWMXEOIMOW-UHFFFAOYSA-N
XLogP5.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55766181
2-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]phenyl]acetamide
CID 55670080
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78859579
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
CID 46597208
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
CID 55606785
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide
CID 56573876
N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
CID 55604819

Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide?
The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide (CID 55605119) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide.
What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide?
The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide?
The InChIKey is WTQNEWMXEOIMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-29-18-17-27(34)32(29)25-15-8-6-13-23(25)28(35)31(29)19-9-16-26(33)30-24-14-7-5-12-22(24)20-21-10-3-2-4-11-21/h2-8,10-15H,9,16-20H2,1H3,(H,30,33).
What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide?
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide has a molecular weight of 467.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide is sourced from PubChem (CID 55605119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).