ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate

C29H39N6O10P — CID 174999712

About ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate

ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate (PubChem CID 174999712) has the molecular formula C29H39N6O10P and a molecular weight of 662.64 g/mol. Its IUPAC name is ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 174999712
• Molecular Formula: C29H39N6O10P
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.25
• IUPAC Name: ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn(O[P@@](C)(=O)OCC(N)(CO)CO)nc13)c1nc(OC)ccc1O2
• InChI: InChI=1S/C29H39N6O10P/c1-4-42-27(39)34-12-10-29(11-13-34)14-21(25-22(44-29)8-9-23(32-25)41-2)31-26(38)20-7-5-6-19-15-35(33-24(19)20)45-46(3,40)43-18-28(30,16-36)17-37/h5-9,15,21,36-37H,4,10-14,16-18,30H2,1-3H3,(H,31,38)/t21-,46-/m0/s1
• InChIKey: QXHBPZMCOOACRB-IFJVYWOPSA-N
• XLogP: 1.63
• TPSA: 209.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate (CID 174999712) is ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn(O[P@@](C)(=O)OCC(N)(CO)CO)nc13)c1nc(OC)ccc1O2.

What is the InChIKey of ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate?

The InChIKey is QXHBPZMCOOACRB-IFJVYWOPSA-N. The full InChI is InChI=1S/C29H39N6O10P/c1-4-42-27(39)34-12-10-29(11-13-34)14-21(25-22(44-29)8-9-23(32-25)41-2)31-26(38)20-7-5-6-19-15-35(33-24(19)20)45-46(3,40)43-18-28(30,16-36)17-37/h5-9,15,21,36-37H,4,10-14,16-18,30H2,1-3H3,(H,31,38)/t21-,46-/m0/s1.

What are the key properties of ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate?

ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 662.64 g/mol, XLogP of 1.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]-methylphosphoryl]oxyindazole-7-carbonyl]amino]-6-methoxyspiro[3,4-dihydropyrano[3,2-b]pyridine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 174999712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).