benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen

C39H49N5O7 — CID 163390357

About benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen

benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen (PubChem CID 163390357) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen
• PubChem CID: 163390357
• Molecular Formula: C39H49N5O7
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.36
• IUPAC Name: benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(NCc3ccc(OCC4CCN(C(=O)OCc5ccccc5)CC4)nc3)ccc12.[H][H]
• InChI: InChI=1S/C39H47N5O7.H2/c1-38(2,3)50-36(46)44(37(47)51-39(4,5)6)34-32-14-13-31(22-30(32)16-19-40-34)41-23-29-12-15-33(42-24-29)48-25-28-17-20-43(21-18-28)35(45)49-26-27-10-8-7-9-11-27;/h7-16,19,22,24,28,41H,17-18,20-21,23,25-26H2,1-6H3;1H
• InChIKey: XGXGPBHFETVQNG-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen?

The IUPAC name of benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen (CID 163390357) is benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen?

The canonical SMILES for benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(NCc3ccc(OCC4CCN(C(=O)OCc5ccccc5)CC4)nc3)ccc12.[H][H].

What is the InChIKey of benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen?

The InChIKey is XGXGPBHFETVQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O7.H2/c1-38(2,3)50-36(46)44(37(47)51-39(4,5)6)34-32-14-13-31(22-30(32)16-19-40-34)41-23-29-12-15-33(42-24-29)48-25-28-17-20-43(21-18-28)35(45)49-26-27-10-8-7-9-11-27;/h7-16,19,22,24,28,41H,17-18,20-21,23,25-26H2,1-6H3;1H.

What are the key properties of benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen?

benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 699.85 g/mol, XLogP of 8.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[5-[[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]methyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 163390357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).