N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

About N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775014) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name	N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID	50775014
Molecular Formula	C26H28N6O4
Molecular Weight	488.55 g/mol
Exact Mass	488.22
IUPAC Name	N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILES	C=CCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12
InChI	InChI=1S/C26H28N6O4/c1-5-14-30-24(35)20-13-12-18(23(34)27-17(3)6-2)15-21(20)32-25(30)28-31(26(32)36)16-22(33)29(4)19-10-8-7-9-11-19/h5,7-13,15,17H,1,6,14,16H2,2-4H3,(H,27,34)
InChIKey	FUUYFQORGNCOHQ-UHFFFAOYSA-N
XLogP	2.19
TPSA	110.71 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775014) is N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is C=CCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)N(C)c3ccccc3)nc12.

What is the InChIKey of N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is FUUYFQORGNCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-5-14-30-24(35)20-13-12-18(23(34)27-17(3)6-2)15-21(20)32-25(30)28-31(26(32)36)16-22(33)29(4)19-10-8-7-9-11-19/h5,7-13,15,17H,1,6,14,16H2,2-4H3,(H,27,34).

What are the key properties of N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[2-(N-methylanilino)-2-oxoethyl]-1,5-dioxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).