methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate

C30H27ClN6O6 — CID 118478885

IUPACmethyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate
SMILESCOC(=O)n1nc(N)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)cc21
InChIInChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1
InChIKeyQFSKEVDIZUIBEV-JHOBJCJYSA-N
MW603.04 g/mol
LogP3.92
Rot. Bonds5

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

methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate (PubChem CID 118478885) has the molecular formula C30H27ClN6O6 and a molecular weight of 603.04 g/mol. Its IUPAC name is methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate
PubChem CID118478885
Molecular FormulaC30H27ClN6O6
Molecular Weight603.04 g/mol
Exact Mass602.17
IUPAC Namemethyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate
SMILESCOC(=O)n1nc(N)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)cc21
InChIInChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1
InChIKeyQFSKEVDIZUIBEV-JHOBJCJYSA-N
XLogP3.92
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.04
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate?
The IUPAC name of methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate (CID 118478885) is methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate?
The canonical SMILES for methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate is COC(=O)n1nc(N)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)cc21.
What is the InChIKey of methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate?
The InChIKey is QFSKEVDIZUIBEV-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1.
What are the key properties of methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate?
methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate has a molecular weight of 603.04 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 118478885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).