1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate

C29H39N5O6 — CID 67925548

IUPAC1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(CC(c1ccncc1)N1C(=O)c2ccccc2C1=O)C(C)OC(=O)NCCCC
InChIInChI=1S/C29H39N5O6/c1-5-7-15-31-28(37)39-20(3)33(21(4)40-29(38)32-16-8-6-2)19-25(22-13-17-30-18-14-22)34-26(35)23-11-9-10-12-24(23)27(34)36/h9-14,17-18,20-21,25H,5-8,15-16,19H2,1-4H3,(H,31,37)(H,32,38)
InChIKeyPCKRZTJEFONGOF-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.47
Rot. Bonds14

About 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate

1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate (PubChem CID 67925548) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate
PubChem CID67925548
Molecular FormulaC29H39N5O6
Molecular Weight553.66 g/mol
Exact Mass553.29
IUPAC Name1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(CC(c1ccncc1)N1C(=O)c2ccccc2C1=O)C(C)OC(=O)NCCCC
InChIInChI=1S/C29H39N5O6/c1-5-7-15-31-28(37)39-20(3)33(21(4)40-29(38)32-16-8-6-2)19-25(22-13-17-30-18-14-22)34-26(35)23-11-9-10-12-24(23)27(34)36/h9-14,17-18,20-21,25H,5-8,15-16,19H2,1-4H3,(H,31,37)(H,32,38)
InChIKeyPCKRZTJEFONGOF-UHFFFAOYSA-N
XLogP4.47
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate?
The IUPAC name of 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate (CID 67925548) is 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate.
What is the SMILES notation for 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate?
The canonical SMILES for 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate is CCCCNC(=O)OC(C)N(CC(c1ccncc1)N1C(=O)c2ccccc2C1=O)C(C)OC(=O)NCCCC.
What is the InChIKey of 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate?
The InChIKey is PCKRZTJEFONGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-5-7-15-31-28(37)39-20(3)33(21(4)40-29(38)32-16-8-6-2)19-25(22-13-17-30-18-14-22)34-26(35)23-11-9-10-12-24(23)27(34)36/h9-14,17-18,20-21,25H,5-8,15-16,19H2,1-4H3,(H,31,37)(H,32,38).
What are the key properties of 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate?
1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate has a molecular weight of 553.66 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate is sourced from PubChem (CID 67925548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).