tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate

C32H38N6O2 — CID 134274952

IUPACtert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39)
InChIKeyZZPAHSNJTONIHI-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.75
Rot. Bonds12

About tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate (PubChem CID 134274952) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
PubChem CID134274952
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Nametert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39)
InChIKeyZZPAHSNJTONIHI-UHFFFAOYSA-N
XLogP5.75
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate (CID 134274952) is tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
The InChIKey is ZZPAHSNJTONIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-32(2,3)40-31(39)35-19-16-25-10-13-27(14-11-25)36-20-26-12-15-30(37-21-26)24-38(22-28-8-4-6-17-33-28)23-29-9-5-7-18-34-29/h4-15,17-18,21,36H,16,19-20,22-24H2,1-3H3,(H,35,39).
What are the key properties of tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate has a molecular weight of 538.70 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 134274952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).