[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid

C30H29ClN6O5 — CID 126568248

About [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid

[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid (PubChem CID 126568248) has the molecular formula C30H29ClN6O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid
• PubChem CID: 126568248
• Molecular Formula: C30H29ClN6O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.19
• IUPAC Name: [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid
• SMILES: Cn1nc(N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)c2ccc(NC(=O)O)cc21
• InChI: InChI=1S/C30H29ClN6O5/c1-36-25-16-20(32-28(39)40)9-10-21(25)26(35-36)33-24(14-18-6-3-2-4-7-18)27(38)37-13-5-12-30(17-37)22-15-19(31)8-11-23(22)34-29(41)42-30/h2-4,6-11,15-16,24,32H,5,12-14,17H2,1H3,(H,33,35)(H,34,41)(H,39,40)/t24-,30-/m0/s1
• InChIKey: JLLQPIGJWZIOOQ-NGQVCNFZSA-N
• XLogP: 5.42
• TPSA: 137.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid?

The IUPAC name of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid (CID 126568248) is [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid.

What is the SMILES notation for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid?

The canonical SMILES for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid is Cn1nc(N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)c2ccc(NC(=O)O)cc21.

What is the InChIKey of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid?

The InChIKey is JLLQPIGJWZIOOQ-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H29ClN6O5/c1-36-25-16-20(32-28(39)40)9-10-21(25)26(35-36)33-24(14-18-6-3-2-4-7-18)27(38)37-13-5-12-30(17-37)22-15-19(31)8-11-23(22)34-29(41)42-30/h2-4,6-11,15-16,24,32H,5,12-14,17H2,1H3,(H,33,35)(H,34,41)(H,39,40)/t24-,30-/m0/s1.

What are the key properties of [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid?

[3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid has a molecular weight of 589.05 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamic acid is sourced from PubChem (CID 126568248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).