N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C31H34N6O2 — CID 118918033

IUPACN-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3ccc4ncnn4c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-14-13-24-23(22-10-12-28-33-19-34-37(28)17-22)11-9-21(27(24)18-36)16-32-29(38)26-15-25(26)20-7-5-4-6-8-20/h4-12,17,19,25-26H,13-16,18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26+/m0/s1
InChIKeyWGGUUACJRDCSNC-IZZNHLLZSA-N
MW522.65 g/mol
LogP4.68
Rot. Bonds5

About N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118918033) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118918033
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC NameN-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3ccc4ncnn4c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1
InChIInChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-14-13-24-23(22-10-12-28-33-19-34-37(28)17-22)11-9-21(27(24)18-36)16-32-29(38)26-15-25(26)20-7-5-4-6-8-20/h4-12,17,19,25-26H,13-16,18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26+/m0/s1
InChIKeyWGGUUACJRDCSNC-IZZNHLLZSA-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

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
N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448957
5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118928344
N-tert-butyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118918049
N-tert-butyl-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118917989
N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449284
N-tert-butyl-5-(3-methyl-1,2-benzoxazol-5-yl)-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130449077
N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 118917949
5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448883
3-[2-(2-methylpropanoyl)-8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449026
3-[2-(4-methylcyclohexanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130448796
N-tert-butyl-5-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[[(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130448881

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118918033) is N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3ccc4ncnn4c3)ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C1.
What is the InChIKey of N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WGGUUACJRDCSNC-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-31(2,3)35-30(39)36-14-13-24-23(22-10-12-28-33-19-34-37(28)17-22)11-9-21(27(24)18-36)16-32-29(38)26-15-25(26)20-7-5-4-6-8-20/h4-12,17,19,25-26H,13-16,18H2,1-3H3,(H,32,38)(H,35,39)/t25-,26+/m0/s1.
What are the key properties of N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-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-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118918033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).