methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate

C31H32N6O5 — CID 70687709

About methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate

methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate (PubChem CID 70687709) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate
• PubChem CID: 70687709
• Molecular Formula: C31H32N6O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(C(Cc2cc(C)c3[nH]ncc3c2)OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c1
• InChI: InChI=1S/C31H32N6O5/c1-19-13-20(14-23-17-33-35-28(19)23)15-27(26-16-21(7-10-32-26)29(38)41-2)42-31(40)36-11-8-24(9-12-36)37-18-22-5-3-4-6-25(22)34-30(37)39/h3-7,10,13-14,16-17,24,27H,8-9,11-12,15,18H2,1-2H3,(H,33,35)(H,34,39)
• InChIKey: DJXDOQWEVDTVSG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate (CID 70687709) is methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C(Cc2cc(C)c3[nH]ncc3c2)OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c1.

What is the InChIKey of methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate?

The InChIKey is DJXDOQWEVDTVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-19-13-20(14-23-17-33-35-28(19)23)15-27(26-16-21(7-10-32-26)29(38)41-2)42-31(40)36-11-8-24(9-12-36)37-18-22-5-3-4-6-25(22)34-30(37)39/h3-7,10,13-14,16-17,24,27H,8-9,11-12,15,18H2,1-2H3,(H,33,35)(H,34,39).

What are the key properties of methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate?

methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(7-methyl-1H-indazol-5-yl)-1-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxyethyl]pyridine-4-carboxylate is sourced from PubChem (CID 70687709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).