tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate

C28H33N5O3 — CID 159344285

IUPACtert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35)
InChIKeyJHIMYPZDUQJNBC-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate

tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate (PubChem CID 159344285) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
PubChem CID159344285
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Nametert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1
InChIInChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35)
InChIKeyJHIMYPZDUQJNBC-UHFFFAOYSA-N
XLogP4.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate (CID 159344285) is tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate is CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate?
The InChIKey is JHIMYPZDUQJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate?
tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate is sourced from PubChem (CID 159344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).