tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate

C28H30N6O3 — CID 25056021

IUPACtert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate
SMILESCCOc1ccc(N(c2ccc(NC(=O)OC(C)(C)C)cn2)C(c2cccnc2)c2cccnc2)cn1
InChIInChI=1S/C28H30N6O3/c1-5-36-25-13-11-23(19-32-25)34(24-12-10-22(18-31-24)33-27(35)37-28(2,3)4)26(20-8-6-14-29-16-20)21-9-7-15-30-17-21/h6-19,26H,5H2,1-4H3,(H,33,35)
InChIKeyRGEXOIGNQFOCJW-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.94
Rot. Bonds8

About tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate

tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate (PubChem CID 25056021) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate
PubChem CID25056021
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Nametert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate
SMILESCCOc1ccc(N(c2ccc(NC(=O)OC(C)(C)C)cn2)C(c2cccnc2)c2cccnc2)cn1
InChIInChI=1S/C28H30N6O3/c1-5-36-25-13-11-23(19-32-25)34(24-12-10-22(18-31-24)33-27(35)37-28(2,3)4)26(20-8-6-14-29-16-20)21-9-7-15-30-17-21/h6-19,26H,5H2,1-4H3,(H,33,35)
InChIKeyRGEXOIGNQFOCJW-UHFFFAOYSA-N
XLogP5.94
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
CID 25053938
tert-butyl N-[6-(N-methylanilino)-3-pyridinyl]carbamate
CID 113016500
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
CID 91081453
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[6-[benzyl(methyl)amino]-3-pyridinyl]carbamate
CID 113012011
tert-butyl N-[6-(methoxymethyl)-3-pyridinyl]carbamate
CID 174674918
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(2R)-2-amino-N-(6-ethoxy-3-pyridinyl)-3,3-dimethylbutanamide
CID 113353541
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate (CID 25056021) is tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate is CCOc1ccc(N(c2ccc(NC(=O)OC(C)(C)C)cn2)C(c2cccnc2)c2cccnc2)cn1.
What is the InChIKey of tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate?
The InChIKey is RGEXOIGNQFOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-5-36-25-13-11-23(19-32-25)34(24-12-10-22(18-31-24)33-27(35)37-28(2,3)4)26(20-8-6-14-29-16-20)21-9-7-15-30-17-21/h6-19,26H,5H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate?
tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate has a molecular weight of 498.59 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 25056021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).