methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate

C30H40N6O4 — CID 167030957

About methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate

methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 167030957) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
• PubChem CID: 167030957
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCCc4cc(C(=O)OC)ccc42)C3)CC1
• InChI: InChI=1S/C30H40N6O4/c1-5-27(37)34-13-15-35(16-14-34)28-24-10-9-23(20-25(24)31-30(32-28)40-18-17-33(2)3)36-12-6-7-21-19-22(29(38)39-4)8-11-26(21)36/h5,8,11,19,23H,1,6-7,9-10,12-18,20H2,2-4H3
• InChIKey: VQVRNQNYFTVGSQ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?

The IUPAC name of methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 167030957) is methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.

What is the SMILES notation for methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?

The canonical SMILES for methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCCc4cc(C(=O)OC)ccc42)C3)CC1.

What is the InChIKey of methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?

The InChIKey is VQVRNQNYFTVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-5-27(37)34-13-15-35(16-14-34)28-24-10-9-23(20-25(24)31-30(32-28)40-18-17-33(2)3)36-12-6-7-21-19-22(29(38)39-4)8-11-26(21)36/h5,8,11,19,23H,1,6-7,9-10,12-18,20H2,2-4H3.

What are the key properties of methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?

methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 167030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).