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

C29H34N6O4 — CID 163270702

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

methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 163270702) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
• PubChem CID: 163270702
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CCC(N2CCCc4cc(C(=O)OC)ccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H34N6O4/c1-4-26(36)35-15-14-33(18-22(35)11-12-30)27-23-9-8-21(17-24(23)31-29(32-27)39-3)34-13-5-6-19-16-20(28(37)38-2)7-10-25(19)34/h4,7,10,16,21-22H,1,5-6,8-9,11,13-15,17-18H2,2-3H3/t21?,22-/m0/s1
• InChIKey: SKYRFOOUZUAFSA-KEKNWZKVSA-N
• XLogP: 2.70
• TPSA: 111.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.70
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-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate?

The IUPAC name of methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 163270702) is methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate.

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

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

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

The InChIKey is SKYRFOOUZUAFSA-KEKNWZKVSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-4-26(36)35-15-14-33(18-22(35)11-12-30)27-23-9-8-21(17-24(23)31-29(32-27)39-3)34-13-5-6-19-16-20(28(37)38-2)7-10-25(19)34/h4,7,10,16,21-22H,1,5-6,8-9,11,13-15,17-18H2,2-3H3/t21?,22-/m0/s1.

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

methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-methoxy-5,6,7,8-tetrahydroquinazolin-7-yl]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 163270702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).