methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate

About methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate

methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate (PubChem CID 154800191) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Name	methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate
PubChem CID	154800191
Molecular Formula	C20H23N3O5
Molecular Weight	385.42 g/mol
Exact Mass	385.16
IUPAC Name	methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate
SMILES	COC(=O)/C=C/CNC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2C(C)C
InChI	InChI=1S/C20H23N3O5/c1-13(2)22-18(26)14-7-4-5-8-15(14)23-16(24)10-11-20(22,23)19(27)21-12-6-9-17(25)28-3/h4-9,13H,10-12H2,1-3H3,(H,21,27)/b9-6+
InChIKey	BBTPFNIZNJFXRZ-RMKNXTFCSA-N
XLogP	1.22
TPSA	96.02 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate (CID 154800191) is methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2C(C)C.

What is the InChIKey of methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate?

The InChIKey is BBTPFNIZNJFXRZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13(2)22-18(26)14-7-4-5-8-15(14)23-16(24)10-11-20(22,23)19(27)21-12-6-9-17(25)28-3/h4-9,13H,10-12H2,1-3H3,(H,21,27)/b9-6+.

What are the key properties of methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate?

methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 154800191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).