tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate

C56H56N8O9 — CID 160537474

About tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 160537474) has the molecular formula C56H56N8O9 and a molecular weight of 985.11 g/mol. Its IUPAC name is tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
• PubChem CID: 160537474
• Molecular Formula: C56H56N8O9
• Molecular Weight: 985.11 g/mol
• Exact Mass: 984.42
• IUPAC Name: tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
• SMILES: [C-]#[N+]c1ccc(COc2c(C)ncc(CN(C(=O)OC(C)(C)C)c3ccc(C#N)cc3)c2CO)cc1.[C-]#[N+]c1ccc(COc2c(CO)c(CN(C(=O)OC(C)(C)C)c3ccc(C#N)cc3)c[n+]([O-])c2C)cc1
• InChI: InChI=1S/C28H28N4O5.C28H28N4O4/c1-19-26(36-18-21-6-10-23(30-5)11-7-21)25(17-33)22(16-32(19)35)15-31(27(34)37-28(2,3)4)24-12-8-20(14-29)9-13-24;1-19-26(35-18-21-6-10-23(30-5)11-7-21)25(17-33)22(15-31-19)16-32(27(34)36-28(2,3)4)24-12-8-20(14-29)9-13-24/h6-13,16,33H,15,17-18H2,1-4H3;6-13,15,33H,16-18H2,1-4H3
• InChIKey: QWIOQZUTRMAJLH-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 214.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.11
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate (CID 160537474) is tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate is [C-]#[N+]c1ccc(COc2c(C)ncc(CN(C(=O)OC(C)(C)C)c3ccc(C#N)cc3)c2CO)cc1.[C-]#[N+]c1ccc(COc2c(CO)c(CN(C(=O)OC(C)(C)C)c3ccc(C#N)cc3)c[n+]([O-])c2C)cc1.

What is the InChIKey of tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate?

The InChIKey is QWIOQZUTRMAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5.C28H28N4O4/c1-19-26(36-18-21-6-10-23(30-5)11-7-21)25(17-33)22(16-32(19)35)15-31(27(34)37-28(2,3)4)24-12-8-20(14-29)9-13-24;1-19-26(35-18-21-6-10-23(30-5)11-7-21)25(17-33)22(15-31-19)16-32(27(34)36-28(2,3)4)24-12-8-20(14-29)9-13-24/h6-13,16,33H,15,17-18H2,1-4H3;6-13,15,33H,16-18H2,1-4H3.

What are the key properties of tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate?

tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 985.11 g/mol, XLogP of 10.89, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 160537474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).