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

C32H36N6O2 — CID 118917949

IUPACN-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1nnc2ccc(-c3ccc(CNC(=O)C4C[C@@H]4c4ccccc4)c4c3CCN(C(=O)NC(C)(C)C)C4)cc21
InChIInChI=1S/C32H36N6O2/c1-32(2,3)34-31(40)38-15-14-24-23(21-11-13-28-29(16-21)37(4)36-35-28)12-10-22(27(24)19-38)18-33-30(39)26-17-25(26)20-8-6-5-7-9-20/h5-13,16,25-26H,14-15,17-19H2,1-4H3,(H,33,39)(H,34,40)/t25-,26?/m1/s1
InChIKeyBAQYMNHLXKTIGL-DCWQJPKNSA-N
MW536.68 g/mol
LogP4.92
Rot. Bonds5

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

N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118917949) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118917949
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC NameN-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1nnc2ccc(-c3ccc(CNC(=O)C4C[C@@H]4c4ccccc4)c4c3CCN(C(=O)NC(C)(C)C)C4)cc21
InChIInChI=1S/C32H36N6O2/c1-32(2,3)34-31(40)38-15-14-24-23(21-11-13-28-29(16-21)37(4)36-35-28)12-10-22(27(24)19-38)18-33-30(39)26-17-25(26)20-8-6-5-7-9-20/h5-13,16,25-26H,14-15,17-19H2,1-4H3,(H,33,39)(H,34,40)/t25-,26?/m1/s1
InChIKeyBAQYMNHLXKTIGL-DCWQJPKNSA-N
XLogP4.92
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-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
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
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
3-[2-(1-methylcyclopropanecarbonyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
CID 130449086

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118917949) is N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1nnc2ccc(-c3ccc(CNC(=O)C4C[C@@H]4c4ccccc4)c4c3CCN(C(=O)NC(C)(C)C)C4)cc21.
What is the InChIKey of N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BAQYMNHLXKTIGL-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-32(2,3)34-31(40)38-15-14-24-23(21-11-13-28-29(16-21)37(4)36-35-28)12-10-22(27(24)19-38)18-33-30(39)26-17-25(26)20-8-6-5-7-9-20/h5-13,16,25-26H,14-15,17-19H2,1-4H3,(H,33,39)(H,34,40)/t25-,26?/m1/s1.
What are the key properties of N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(3-methylbenzotriazol-5-yl)-8-[[[(2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118917949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).