tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate

C31H37N5O2 — CID 67404976

IUPACtert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1
InChIInChI=1S/C31H37N5O2/c1-31(2,3)38-30(37)36-15-10-27(11-16-36)35-13-8-26(9-14-35)34-29-19-25(18-24-7-12-33-21-28(24)29)23-6-4-5-22(17-23)20-32/h4-7,12,17-19,21,26-27,34H,8-11,13-16H2,1-3H3
InChIKeyMWFWSEUSYFIUJO-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.05
Rot. Bonds4

About tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 67404976) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID67404976
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Nametert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1
InChIInChI=1S/C31H37N5O2/c1-31(2,3)38-30(37)36-15-10-27(11-16-36)35-13-8-26(9-14-35)34-29-19-25(18-24-7-12-33-21-28(24)29)23-6-4-5-22(17-23)20-32/h4-7,12,17-19,21,26-27,34H,8-11,13-16H2,1-3H3
InChIKeyMWFWSEUSYFIUJO-UHFFFAOYSA-N
XLogP6.05
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate (CID 67404976) is tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is MWFWSEUSYFIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-31(2,3)38-30(37)36-15-10-27(11-16-36)35-13-8-26(9-14-35)34-29-19-25(18-24-7-12-33-21-28(24)29)23-6-4-5-22(17-23)20-32/h4-7,12,17-19,21,26-27,34H,8-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).