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

C33H36N6O2 — CID 130449284

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

N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130449284) has the molecular formula C33H36N6O2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 130449284
• Molecular Formula: C33H36N6O2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.29
• IUPAC Name: N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N1CCc2c(-c3cccc(-n4nccn4)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1
• InChI: InChI=1S/C33H36N6O2/c1-33(2,3)37-32(41)38-17-14-27-26(23-10-7-11-25(18-23)39-35-15-16-36-39)13-12-24(30(27)21-38)20-34-31(40)29-19-28(29)22-8-5-4-6-9-22/h4-13,15-16,18,28-29H,14,17,19-21H2,1-3H3,(H,34,40)(H,37,41)/t28-,29+/m1/s1
• InChIKey: TUJNRSAYQRZTNB-WDYNHAJCSA-N
• XLogP: 5.22
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 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) is N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(-n4nccn4)c3)ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C1.

What is the InChIKey of N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is TUJNRSAYQRZTNB-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H36N6O2/c1-33(2,3)37-32(41)38-17-14-27-26(23-10-7-11-25(18-23)39-35-15-16-36-39)13-12-24(30(27)21-38)20-34-31(40)29-19-28(29)22-8-5-4-6-9-22/h4-13,15-16,18,28-29H,14,17,19-21H2,1-3H3,(H,34,40)(H,37,41)/t28-,29+/m1/s1.

What are the key properties of N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-5-[3-(triazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130449284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).