[1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate

C45H53N5O10 — CID 164739724

About [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate

[1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate (PubChem CID 164739724) has the molecular formula C45H53N5O10 and a molecular weight of 823.94 g/mol. Its IUPAC name is [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
• PubChem CID: 164739724
• Molecular Formula: C45H53N5O10
• Molecular Weight: 823.94 g/mol
• Exact Mass: 823.38
• IUPAC Name: [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
• SMILES: COc1ccc(CC(OCOC(=O)NCc2ccc(N(C)C)cc2)Oc2cccc(OC(Cc3ccc(OC)cc3)OCOC(=O)NCc3ccc(N(C)C)cc3)n2)cc1
• InChI: InChI=1S/C45H53N5O10/c1-49(2)36-18-10-34(11-19-36)28-46-44(51)57-30-55-42(26-32-14-22-38(53-5)23-15-32)59-40-8-7-9-41(48-40)60-43(27-33-16-24-39(54-6)25-17-33)56-31-58-45(52)47-29-35-12-20-37(21-13-35)50(3)4/h7-25,42-43H,26-31H2,1-6H3,(H,46,51)(H,47,52)
• InChIKey: MNUJPPUCACKILT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 151.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.94
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?

The IUPAC name of [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate (CID 164739724) is [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate.

What is the SMILES notation for [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?

The canonical SMILES for [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate is COc1ccc(CC(OCOC(=O)NCc2ccc(N(C)C)cc2)Oc2cccc(OC(Cc3ccc(OC)cc3)OCOC(=O)NCc3ccc(N(C)C)cc3)n2)cc1.

What is the InChIKey of [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?

The InChIKey is MNUJPPUCACKILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O10/c1-49(2)36-18-10-34(11-19-36)28-46-44(51)57-30-55-42(26-32-14-22-38(53-5)23-15-32)59-40-8-7-9-41(48-40)60-43(27-33-16-24-39(54-6)25-17-33)56-31-58-45(52)47-29-35-12-20-37(21-13-35)50(3)4/h7-25,42-43H,26-31H2,1-6H3,(H,46,51)(H,47,52).

What are the key properties of [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate?

[1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate has a molecular weight of 823.94 g/mol, XLogP of 6.93, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 164739724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).