[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid

C30H27ClN6O6 — CID 155045043

IUPAC[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc12
InChIInChI=1S/C30H27ClN6O6/c1-36(29(41)42)25-20-9-7-18(14-23(20)34-35-25)26(38)32-24(13-17-5-3-2-4-6-17)27(39)37-12-11-30(16-37)21-15-19(31)8-10-22(21)33-28(40)43-30/h2-10,14-15,24H,11-13,16H2,1H3,(H,32,38)(H,33,40)(H,34,35)(H,41,42)/t24-,30-/m0/s1
InChIKeyLNRRKNOEVIAHDF-NGQVCNFZSA-N
MW603.04 g/mol
LogP4.36
Rot. Bonds6

About [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid

[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid (PubChem CID 155045043) has the molecular formula C30H27ClN6O6 and a molecular weight of 603.04 g/mol. Its IUPAC name is [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid
PubChem CID155045043
Molecular FormulaC30H27ClN6O6
Molecular Weight603.04 g/mol
Exact Mass602.17
IUPAC Name[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc12
InChIInChI=1S/C30H27ClN6O6/c1-36(29(41)42)25-20-9-7-18(14-23(20)34-35-25)26(38)32-24(13-17-5-3-2-4-6-17)27(39)37-12-11-30(16-37)21-15-19(31)8-10-22(21)33-28(40)43-30/h2-10,14-15,24H,11-13,16H2,1H3,(H,32,38)(H,33,40)(H,34,35)(H,41,42)/t24-,30-/m0/s1
InChIKeyLNRRKNOEVIAHDF-NGQVCNFZSA-N
XLogP4.36
TPSA156.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.04
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid?
The IUPAC name of [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid (CID 155045043) is [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid?
The canonical SMILES for [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid is CN(C(=O)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-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid?
The InChIKey is LNRRKNOEVIAHDF-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H27ClN6O6/c1-36(29(41)42)25-20-9-7-18(14-23(20)34-35-25)26(38)32-24(13-17-5-3-2-4-6-17)27(39)37-12-11-30(16-37)21-15-19(31)8-10-22(21)33-28(40)43-30/h2-10,14-15,24H,11-13,16H2,1H3,(H,32,38)(H,33,40)(H,34,35)(H,41,42)/t24-,30-/m0/s1.
What are the key properties of [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid?
[6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid has a molecular weight of 603.04 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-indazol-3-yl]-methylcarbamic acid is sourced from PubChem (CID 155045043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).