tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate

C30H40N6O3 — CID 135372025

IUPACtert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C30H40N6O3/c1-6-35(7-2)28(37)23-10-8-22(9-11-23)26-20-27(24-21-31-13-12-25(24)33-26)32-14-15-34-16-18-36(19-17-34)29(38)39-30(3,4)5/h8-13,20-21H,6-7,14-19H2,1-5H3,(H,32,33)
InChIKeyUSQIUNLWGHVBMC-UHFFFAOYSA-N
MW532.69 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 135372025) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID135372025
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Nametert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C30H40N6O3/c1-6-35(7-2)28(37)23-10-8-22(9-11-23)26-20-27(24-21-31-13-12-25(24)33-26)32-14-15-34-16-18-36(19-17-34)29(38)39-30(3,4)5/h8-13,20-21H,6-7,14-19H2,1-5H3,(H,32,33)
InChIKeyUSQIUNLWGHVBMC-UHFFFAOYSA-N
XLogP4.74
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate (CID 135372025) is tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate is CCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is USQIUNLWGHVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-6-35(7-2)28(37)23-10-8-22(9-11-23)26-20-27(24-21-31-13-12-25(24)33-26)32-14-15-34-16-18-36(19-17-34)29(38)39-30(3,4)5/h8-13,20-21H,6-7,14-19H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[4-(diethylcarbamoyl)phenyl]-1,6-naphthyridin-4-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 135372025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).