N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide

C30H35N3O5 — CID 73340527

About N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide (PubChem CID 73340527) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
• PubChem CID: 73340527
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide
• SMILES: C=CCN1C(=O)C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2N(Cc2c(C)cc(C)cc2C)C1=O
• InChI: InChI=1S/C30H35N3O5/c1-5-10-32-29(35)23-8-7-22(28(34)31-15-21-6-9-26-27(13-21)38-17-37-26)14-25(23)33(30(32)36)16-24-19(3)11-18(2)12-20(24)4/h5-6,9,11-13,22-23,25H,1,7-8,10,14-17H2,2-4H3,(H,31,34)
• InChIKey: NSJXXIZHYKFSTP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide (CID 73340527) is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide is C=CCN1C(=O)C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2N(Cc2c(C)cc(C)cc2C)C1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

The InChIKey is NSJXXIZHYKFSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-10-32-29(35)23-8-7-22(28(34)31-15-21-6-9-26-27(13-21)38-17-37-26)14-25(23)33(30(32)36)16-24-19(3)11-18(2)12-20(24)4/h5-6,9,11-13,22-23,25H,1,7-8,10,14-17H2,2-4H3,(H,31,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-prop-2-enyl-1-[(2,4,6-trimethylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide is sourced from PubChem (CID 73340527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).