tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

C31H42N6O7 — CID 18536535

About tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (PubChem CID 18536535) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
• PubChem CID: 18536535
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCc2ccc(OCC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2C1
• InChI: InChI=1S/C31H42N6O7/c1-30(2,3)43-28(38)33-27(34-29(39)44-31(4,5)6)36-16-13-22-7-9-25(17-23(22)19-36)42-20-21-11-14-35(15-12-21)26-10-8-24(18-32-26)37(40)41/h7-10,17-18,21H,11-16,19-20H2,1-6H3,(H,33,34,38,39)
• InChIKey: USXZIVDVLMUKPQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 148.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate (CID 18536535) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCc2ccc(OCC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc2C1.

What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

The InChIKey is USXZIVDVLMUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-30(2,3)43-28(38)33-27(34-29(39)44-31(4,5)6)36-16-13-22-7-9-25(17-23(22)19-36)42-20-21-11-14-35(15-12-21)26-10-8-24(18-32-26)37(40)41/h7-10,17-18,21H,11-16,19-20H2,1-6H3,(H,33,34,38,39).

What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate?

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate has a molecular weight of 610.71 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methylidene]carbamate is sourced from PubChem (CID 18536535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).