6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide

C29H25ClN6O5 — CID 126568187

About 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide

6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide (PubChem CID 126568187) has the molecular formula C29H25ClN6O5 and a molecular weight of 573.01 g/mol. Its IUPAC name is 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide
• PubChem CID: 126568187
• Molecular Formula: C29H25ClN6O5
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.16
• IUPAC Name: 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide
• SMILES: NC(=O)c1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc12
• InChI: InChI=1S/C29H25ClN6O5/c30-18-7-9-21-20(14-18)29(41-28(40)33-21)10-11-36(15-29)27(39)23(12-16-4-2-1-3-5-16)32-26(38)17-6-8-19-22(13-17)34-35-24(19)25(31)37/h1-9,13-14,23H,10-12,15H2,(H2,31,37)(H,32,38)(H,33,40)(H,34,35)/t23-,29-/m0/s1
• InChIKey: PHLSJGIOOQOSOR-IADCTJSHSA-N
• XLogP: 3.35
• TPSA: 159.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide?

The IUPAC name of 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide (CID 126568187) is 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide.

What is the SMILES notation for 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide?

The canonical SMILES for 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide is NC(=O)c1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc12.

What is the InChIKey of 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide?

The InChIKey is PHLSJGIOOQOSOR-IADCTJSHSA-N. The full InChI is InChI=1S/C29H25ClN6O5/c30-18-7-9-21-20(14-18)29(41-28(40)33-21)10-11-36(15-29)27(39)23(12-16-4-2-1-3-5-16)32-26(38)17-6-8-19-22(13-17)34-35-24(19)25(31)37/h1-9,13-14,23H,10-12,15H2,(H2,31,37)(H,32,38)(H,33,40)(H,34,35)/t23-,29-/m0/s1.

What are the key properties of 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide?

6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide has a molecular weight of 573.01 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indazole-3,6-dicarboxamide is sourced from PubChem (CID 126568187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).