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

C35H39N5O2 — CID 118928344

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

5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118928344) has the molecular formula C35H39N5O2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 118928344
• Molecular Formula: C35H39N5O2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.31
• IUPAC Name: 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N1CCc2c(-c3cnn(Cc4ccccc4)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1
• InChI: InChI=1S/C35H39N5O2/c1-35(2,3)38-34(42)39-17-16-29-28(27-20-37-40(22-27)21-24-10-6-4-7-11-24)15-14-26(32(29)23-39)19-36-33(41)31-18-30(31)25-12-8-5-9-13-25/h4-15,20,22,30-31H,16-19,21,23H2,1-3H3,(H,36,41)(H,38,42)/t30-,31?/m0/s1
• InChIKey: AKHSTXSZURJKEH-FSRLHOSWSA-N
• XLogP: 5.88
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118928344) is 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cnn(Cc4ccccc4)c3)ccc(CNC(=O)C3C[C@H]3c3ccccc3)c2C1.

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

The InChIKey is AKHSTXSZURJKEH-FSRLHOSWSA-N. The full InChI is InChI=1S/C35H39N5O2/c1-35(2,3)38-34(42)39-17-16-29-28(27-20-37-40(22-27)21-24-10-6-4-7-11-24)15-14-26(32(29)23-39)19-36-33(41)31-18-30(31)25-12-8-5-9-13-25/h4-15,20,22,30-31H,16-19,21,23H2,1-3H3,(H,36,41)(H,38,42)/t30-,31?/m0/s1.

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

5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzylpyrazol-4-yl)-N-tert-butyl-8-[[[(2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118928344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).