[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate

C25H43N5O6 — CID 19000023

IUPAC[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
SMILESCOC(COC(=O)NCCCCCCCCCCNC(=O)N(C)C)COC(=O)NCc1ccccn1
InChIInChI=1S/C25H43N5O6/c1-30(2)23(31)27-16-11-8-6-4-5-7-9-12-17-28-24(32)35-19-22(34-3)20-36-25(33)29-18-21-14-10-13-15-26-21/h10,13-15,22H,4-9,11-12,16-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyHYGPZRUMDUKGGG-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.44
Rot. Bonds18

About [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate

[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate (PubChem CID 19000023) has the molecular formula C25H43N5O6 and a molecular weight of 509.65 g/mol. Its IUPAC name is [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate.

Molecular Properties

Compound Name[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
PubChem CID19000023
Molecular FormulaC25H43N5O6
Molecular Weight509.65 g/mol
Exact Mass509.32
IUPAC Name[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
SMILESCOC(COC(=O)NCCCCCCCCCCNC(=O)N(C)C)COC(=O)NCc1ccccn1
InChIInChI=1S/C25H43N5O6/c1-30(2)23(31)27-16-11-8-6-4-5-7-9-12-17-28-24(32)35-19-22(34-3)20-36-25(33)29-18-21-14-10-13-15-26-21/h10,13-15,22H,4-9,11-12,16-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)
InChIKeyHYGPZRUMDUKGGG-UHFFFAOYSA-N
XLogP3.44
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate?
The IUPAC name of [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate (CID 19000023) is [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate.
What is the SMILES notation for [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate?
The canonical SMILES for [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate is COC(COC(=O)NCCCCCCCCCCNC(=O)N(C)C)COC(=O)NCc1ccccn1.
What is the InChIKey of [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate?
The InChIKey is HYGPZRUMDUKGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O6/c1-30(2)23(31)27-16-11-8-6-4-5-7-9-12-17-28-24(32)35-19-22(34-3)20-36-25(33)29-18-21-14-10-13-15-26-21/h10,13-15,22H,4-9,11-12,16-20H2,1-3H3,(H,27,31)(H,28,32)(H,29,33).
What are the key properties of [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate?
[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 3.44, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate is sourced from PubChem (CID 19000023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).