[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C35H47ClN6O4 — CID 58977107

About [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977107) has the molecular formula C35H47ClN6O4 and a molecular weight of 651.25 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 58977107
• Molecular Formula: C35H47ClN6O4
• Molecular Weight: 651.25 g/mol
• Exact Mass: 650.33
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C35H47ClN6O4/c1-24-20-25(21-28(36)32(24)37)22-30(33(44)41-14-8-26(9-15-41)40-13-5-12-39(2)18-19-40)46-34(45)42-16-10-35(11-17-42)23-31(43)38-29-7-4-3-6-27(29)35/h3-4,6-7,20-21,26,30H,5,8-19,22-23,37H2,1-2H3,(H,38,43)/t30-/m1/s1
• InChIKey: OHDSOOTXQVQXHP-SSEXGKCCSA-N
• XLogP: 4.28
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.25
LogP ≤ 5	4.28
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-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 58977107) is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The InChIKey is OHDSOOTXQVQXHP-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H47ClN6O4/c1-24-20-25(21-28(36)32(24)37)22-30(33(44)41-14-8-26(9-15-41)40-13-5-12-39(2)18-19-40)46-34(45)42-16-10-35(11-17-42)23-31(43)38-29-7-4-3-6-27(29)35/h3-4,6-7,20-21,26,30H,5,8-19,22-23,37H2,1-2H3,(H,38,43)/t30-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 651.25 g/mol, XLogP of 4.28, 5 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-methylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).