[(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate

C32H35N7O4 — CID 24863168

About [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate

[(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate (PubChem CID 24863168) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
• PubChem CID: 24863168
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
• SMILES: Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)O[C@H](C)c2ccncc2)cc2cn[nH]c12
• InChI: InChI=1S/C32H35N7O4/c1-20-15-22(16-25-18-34-37-29(20)25)17-28(30(40)43-21(2)23-7-11-33-12-8-23)36-31(41)38-13-9-26(10-14-38)39-19-24-5-3-4-6-27(24)35-32(39)42/h3-8,11-12,15-16,18,21,26,28H,9-10,13-14,17,19H2,1-2H3,(H,34,37)(H,35,42)(H,36,41)/t21-,28?/m1/s1
• InChIKey: RJMXOYVUXKHPFZ-IHKRANBOSA-N
• XLogP: 4.70
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The IUPAC name of [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate (CID 24863168) is [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate.

What is the SMILES notation for [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The canonical SMILES for [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate is Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)O[C@H](C)c2ccncc2)cc2cn[nH]c12.

What is the InChIKey of [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The InChIKey is RJMXOYVUXKHPFZ-IHKRANBOSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-20-15-22(16-25-18-34-37-29(20)25)17-28(30(40)43-21(2)23-7-11-33-12-8-23)36-31(41)38-13-9-26(10-14-38)39-19-24-5-3-4-6-27(24)35-32(39)42/h3-8,11-12,15-16,18,21,26,28H,9-10,13-14,17,19H2,1-2H3,(H,34,37)(H,35,42)(H,36,41)/t21-,28?/m1/s1.

What are the key properties of [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate?

[(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate has a molecular weight of 581.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 24863168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).