[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C37H46ClN7O4 — CID 59814594

About [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59814594) has the molecular formula C37H46ClN7O4 and a molecular weight of 688.27 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59814594
• Molecular Formula: C37H46ClN7O4
• Molecular Weight: 688.27 g/mol
• Exact Mass: 687.33
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: C#Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)cc(Cl)c1N
• InChI: InChI=1S/C37H46ClN7O4/c1-3-25-18-24(19-31(38)34(25)39)20-33(35(46)43-16-14-42(15-17-43)30-21-28-8-9-29(22-30)41(28)2)49-37(48)44-12-10-27(11-13-44)45-23-26-6-4-5-7-32(26)40-36(45)47/h1,4-7,18-19,27-30,33H,8-17,20-23,39H2,2H3,(H,40,47)/t28?,29?,30?,33-/m1/s1
• InChIKey: DFFKRTBWNJKVDY-MLYYDWQESA-N
• XLogP: 4.23
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.27
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59814594) is [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is C#Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is DFFKRTBWNJKVDY-MLYYDWQESA-N. The full InChI is InChI=1S/C37H46ClN7O4/c1-3-25-18-24(19-31(38)34(25)39)20-33(35(46)43-16-14-42(15-17-43)30-21-28-8-9-29(22-30)41(28)2)49-37(48)44-12-10-27(11-13-44)45-23-26-6-4-5-7-32(26)40-36(45)47/h1,4-7,18-19,27-30,33H,8-17,20-23,39H2,2H3,(H,40,47)/t28?,29?,30?,33-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 688.27 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59814594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).