tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate

C31H37N5O3 — CID 67403009

IUPACtert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)39-30(37)36-13-14-38-27(21-36)20-35-11-8-26(9-12-35)34-29-17-25(16-24-7-10-33-19-28(24)29)23-6-4-5-22(15-23)18-32/h4-7,10,15-17,19,26-27,34H,8-9,11-14,20-21H2,1-3H3
InChIKeyQBRVJYGNBXRBDS-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 67403009) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate
PubChem CID67403009
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Nametert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)39-30(37)36-13-14-38-27(21-36)20-35-11-8-26(9-12-35)34-29-17-25(16-24-7-10-33-19-28(24)29)23-6-4-5-22(15-23)18-32/h4-7,10,15-17,19,26-27,34H,8-9,11-14,20-21H2,1-3H3
InChIKeyQBRVJYGNBXRBDS-UHFFFAOYSA-N
XLogP5.29
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate (CID 67403009) is tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.
What is the InChIKey of tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is QBRVJYGNBXRBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,3)39-30(37)36-13-14-38-27(21-36)20-35-11-8-26(9-12-35)34-29-17-25(16-24-7-10-33-19-28(24)29)23-6-4-5-22(15-23)18-32/h4-7,10,15-17,19,26-27,34H,8-9,11-14,20-21H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 67403009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).