[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C35H42ClN5O5 — CID 58977070

About [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977070) has the molecular formula C35H42ClN5O5 and a molecular weight of 648.20 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 58977070
• Molecular Formula: C35H42ClN5O5
• Molecular Weight: 648.20 g/mol
• Exact Mass: 647.29
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: C#Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C35H42ClN5O5/c1-3-24-20-23(21-28(36)31(24)37)22-30(32(42)40-16-10-26(11-17-40)25-8-14-39(2)15-9-25)45-34(44)41-18-12-35(13-19-41)27-6-4-5-7-29(27)38-33(43)46-35/h1,4-7,20-21,25-26,30H,8-19,22,37H2,2H3,(H,38,43)/t30-/m1/s1
• InChIKey: XIYXGFHLHQLKFZ-SSEXGKCCSA-N
• XLogP: 5.09
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.20
LogP ≤ 5	5.09
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-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977070) is [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is C#Cc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is XIYXGFHLHQLKFZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42ClN5O5/c1-3-24-20-23(21-28(36)31(24)37)22-30(32(42)40-16-10-26(11-17-40)25-8-14-39(2)15-9-25)45-34(44)41-18-12-35(13-19-41)27-6-4-5-7-29(27)38-33(43)46-35/h1,4-7,20-21,25-26,30H,8-19,22,37H2,2H3,(H,38,43)/t30-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 648.20 g/mol, XLogP of 5.09, 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-ethynylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).