tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate

C35H38N8O3 — CID 165411405

IUPACtert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C35H38N8O3/c1-35(2,3)46-34(45)41(4)13-12-37-19-23-6-8-25-20-43(33(44)28(25)15-23)31-17-26(16-30(39-31)24-9-10-24)27-11-7-22(18-36)14-29(27)32-40-38-21-42(32)5/h6-8,11,14-17,21,24,37H,9-10,12-13,19-20H2,1-5H3
InChIKeyFPFSXBUECVGAKX-UHFFFAOYSA-N
MW618.74 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate (PubChem CID 165411405) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
PubChem CID165411405
Molecular FormulaC35H38N8O3
Molecular Weight618.74 g/mol
Exact Mass618.31
IUPAC Nametert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C35H38N8O3/c1-35(2,3)46-34(45)41(4)13-12-37-19-23-6-8-25-20-43(33(44)28(25)15-23)31-17-26(16-30(39-31)24-9-10-24)27-11-7-22(18-36)14-29(27)32-40-38-21-42(32)5/h6-8,11,14-17,21,24,37H,9-10,12-13,19-20H2,1-5H3
InChIKeyFPFSXBUECVGAKX-UHFFFAOYSA-N
XLogP5.41
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate (CID 165411405) is tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate is CN(CCNCc1ccc2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
The InChIKey is FPFSXBUECVGAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-35(2,3)46-34(45)41(4)13-12-37-19-23-6-8-25-20-43(33(44)28(25)15-23)31-17-26(16-30(39-31)24-9-10-24)27-11-7-22(18-36)14-29(27)32-40-38-21-42(32)5/h6-8,11,14-17,21,24,37H,9-10,12-13,19-20H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate has a molecular weight of 618.74 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 165411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).