[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C35H48ClN7O4 — CID 58987952

About [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 58987952) has the molecular formula C35H48ClN7O4 and a molecular weight of 666.27 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 58987952
• Molecular Formula: C35H48ClN7O4
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.35
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: CCc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(N3CCC(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C35H48ClN7O4/c1-3-26-20-25(21-29(36)32(26)37)22-31(33(44)39-16-18-42(19-17-39)41-14-8-24(2)9-15-41)47-35(46)40-12-10-28(11-13-40)43-23-27-6-4-5-7-30(27)38-34(43)45/h4-7,20-21,24,28,31H,3,8-19,22-23,37H2,1-2H3,(H,38,45)/t31-/m1/s1
• InChIKey: KNHQIJYOSQEIDQ-WJOKGBTCSA-N
• XLogP: 4.84
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 58987952) is [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is CCc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCN(N3CCC(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is KNHQIJYOSQEIDQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H48ClN7O4/c1-3-26-20-25(21-29(36)32(26)37)22-31(33(44)39-16-18-42(19-17-39)41-14-8-24(2)9-15-41)47-35(46)40-12-10-28(11-13-40)43-23-27-6-4-5-7-30(27)38-34(43)45/h4-7,20-21,24,28,31H,3,8-19,22-23,37H2,1-2H3,(H,38,45)/t31-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperidin-1-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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 666.27 g/mol, XLogP of 4.84, 7 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-ethylphenyl)-1-[4-(4-methylpiperidin-1-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58987952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).