tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate

C28H33N5O2 — CID 67404966

IUPACtert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C28H33N5O2/c1-28(2,3)35-27(34)31-11-14-33-12-8-24(9-13-33)32-26-17-23(16-22-7-10-30-19-25(22)26)21-6-4-5-20(15-21)18-29/h4-7,10,15-17,19,24,32H,8-9,11-14H2,1-3H3,(H,31,34)
InChIKeyFTTIVZXKYOZXGG-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate (PubChem CID 67404966) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate
PubChem CID67404966
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Nametert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C28H33N5O2/c1-28(2,3)35-27(34)31-11-14-33-12-8-24(9-13-33)32-26-17-23(16-22-7-10-30-19-25(22)26)21-6-4-5-20(15-21)18-29/h4-7,10,15-17,19,24,32H,8-9,11-14H2,1-3H3,(H,31,34)
InChIKeyFTTIVZXKYOZXGG-UHFFFAOYSA-N
XLogP5.17
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate (CID 67404966) is tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCC(Nc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate?
The InChIKey is FTTIVZXKYOZXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-28(2,3)35-27(34)31-11-14-33-12-8-24(9-13-33)32-26-17-23(16-22-7-10-30-19-25(22)26)21-6-4-5-20(15-21)18-29/h4-7,10,15-17,19,24,32H,8-9,11-14H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate has a molecular weight of 471.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 67404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).