N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H34N6O2 — CID 118917960

IUPACN-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3ccn4ncnc4c3)ccc(CNC(=O)C3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-13-12-24-23(21-11-14-37-28(15-21)33-19-34-37)10-9-22(27(24)18-36)17-32-29(38)26-16-25(26)20-7-5-4-6-8-20/h4-11,14-15,19,25-26H,12-13,16-18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26?/m1/s1
InChIKeyROYXZZMXNDMHIG-DCWQJPKNSA-N
MW522.65 g/mol
LogP4.68
Rot. Bonds5

About N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118917960) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118917960
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3ccn4ncnc4c3)ccc(CNC(=O)C3C[C@@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-13-12-24-23(21-11-14-37-28(15-21)33-19-34-37)10-9-22(27(24)18-36)17-32-29(38)26-16-25(26)20-7-5-4-6-8-20/h4-11,14-15,19,25-26H,12-13,16-18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26?/m1/s1
InChIKeyROYXZZMXNDMHIG-DCWQJPKNSA-N
XLogP4.68
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118917960) is N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3ccn4ncnc4c3)ccc(CNC(=O)C3C[C@@H]3c3ccccc3)c2C1.
What is the InChIKey of N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ROYXZZMXNDMHIG-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-13-12-24-23(21-11-14-37-28(15-21)33-19-34-37)10-9-22(27(24)18-36)17-32-29(38)26-16-25(26)20-7-5-4-6-8-20/h4-11,14-15,19,25-26H,12-13,16-18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26?/m1/s1.
What are the key properties of N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).