methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate

C31H31ClN6O5 — CID 123220287

About methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate

methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate (PubChem CID 123220287) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate
• PubChem CID: 123220287
• Molecular Formula: C31H31ClN6O5
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.20
• IUPAC Name: methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(NC(Cc3ccccc3)C(=O)N3CCCC4(C3)OC(=O)Nc3ccc(Cl)cc34)nn(C)c2c1
• InChI: InChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41)
• InChIKey: VKQMZGJLZFGXQF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate (CID 123220287) is methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate.

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

The canonical SMILES for methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate is COC(=O)Nc1ccc2c(NC(Cc3ccccc3)C(=O)N3CCCC4(C3)OC(=O)Nc3ccc(Cl)cc34)nn(C)c2c1.

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

The InChIKey is VKQMZGJLZFGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41).

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

methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate has a molecular weight of 603.08 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate is sourced from PubChem (CID 123220287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).