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

C30H35N5O2 — CID 67403915

IUPACtert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1
InChIInChI=1S/C30H35N5O2/c1-30(2,3)37-29(36)35-19-22(20-35)18-34-11-8-26(9-12-34)33-28-15-25(14-24-7-10-32-17-27(24)28)23-6-4-5-21(13-23)16-31/h4-7,10,13-15,17,22,26,33H,8-9,11-12,18-20H2,1-3H3
InChIKeyOCXSWORTMRYUEB-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.52
Rot. Bonds5

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

tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 67403915) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate
PubChem CID67403915
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Nametert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1
InChIInChI=1S/C30H35N5O2/c1-30(2,3)37-29(36)35-19-22(20-35)18-34-11-8-26(9-12-34)33-28-15-25(14-24-7-10-32-17-27(24)28)23-6-4-5-21(13-23)16-31/h4-7,10,13-15,17,22,26,33H,8-9,11-12,18-20H2,1-3H3
InChIKeyOCXSWORTMRYUEB-UHFFFAOYSA-N
XLogP5.52
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate (CID 67403915) is tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.
What is the InChIKey of tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is OCXSWORTMRYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-30(2,3)37-29(36)35-19-22(20-35)18-34-11-8-26(9-12-34)33-28-15-25(14-24-7-10-32-17-27(24)28)23-6-4-5-21(13-23)16-31/h4-7,10,13-15,17,22,26,33H,8-9,11-12,18-20H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 67403915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).