1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate

C32H43N2O9P — CID 139089901

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(C)C)[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H43N2O9P/c1-19(2)17-21-18-25(30(37)40-6)34(31(38)43-32(3,4)5)29(44(39,41-7)42-8)22(21)15-16-33-27(35)23-13-9-11-20-12-10-14-24(26(20)23)28(33)36/h9-14,19,21-22,25,29H,15-18H2,1-8H3/t21-,22+,25-,29+/m0/s1
InChIKeyQFUURGAHULMDAO-RPTROMIGSA-N
MW630.68 g/mol
LogP6.10
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate (PubChem CID 139089901) has the molecular formula C32H43N2O9P and a molecular weight of 630.68 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate
PubChem CID139089901
Molecular FormulaC32H43N2O9P
Molecular Weight630.68 g/mol
Exact Mass630.27
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CC(C)C)[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H43N2O9P/c1-19(2)17-21-18-25(30(37)40-6)34(31(38)43-32(3,4)5)29(44(39,41-7)42-8)22(21)15-16-33-27(35)23-13-9-11-20-12-10-14-24(26(20)23)28(33)36/h9-14,19,21-22,25,29H,15-18H2,1-8H3/t21-,22+,25-,29+/m0/s1
InChIKeyQFUURGAHULMDAO-RPTROMIGSA-N
XLogP6.10
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S,5S)-5-dimethoxyphosphoryl-4-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11646613
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11552577
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
CID 11661911
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 11143566
tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
CID 174971349
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate (CID 139089901) is 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](CC(C)C)[C@@H](CCN2C(=O)c3cccc4cccc(c34)C2=O)[C@@H](P(=O)(OC)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate?
The InChIKey is QFUURGAHULMDAO-RPTROMIGSA-N. The full InChI is InChI=1S/C32H43N2O9P/c1-19(2)17-21-18-25(30(37)40-6)34(31(38)43-32(3,4)5)29(44(39,41-7)42-8)22(21)15-16-33-27(35)23-13-9-11-20-12-10-14-24(26(20)23)28(33)36/h9-14,19,21-22,25,29H,15-18H2,1-8H3/t21-,22+,25-,29+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate has a molecular weight of 630.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5R,6R)-6-dimethoxyphosphoryl-5-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-(2-methylpropyl)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 139089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).