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

C36H45N3O3 — CID 130448883

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

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130448883) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 130448883
• Molecular Formula: C36H45N3O3
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.35
• IUPAC Name: 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)CC(C)(C)C)C3)c1
• InChI: InChI=1S/C36H45N3O3/c1-35(2,3)23-36(4,5)38-34(41)39-18-17-29-28(25-13-10-14-27(19-25)42-6)16-15-26(32(29)22-39)21-37-33(40)31-20-30(31)24-11-8-7-9-12-24/h7-16,19,30-31H,17-18,20-23H2,1-6H3,(H,37,40)(H,38,41)/t30-,31+/m1/s1
• InChIKey: LINXUEWSEIEPQT-JSOSNVBQSA-N
• XLogP: 7.06
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

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

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

The canonical SMILES for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)CC(C)(C)C)C3)c1.

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

The InChIKey is LINXUEWSEIEPQT-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H45N3O3/c1-35(2,3)23-36(4,5)38-34(41)39-18-17-29-28(25-13-10-14-27(19-25)42-6)16-15-26(32(29)22-39)21-37-33(40)31-20-30(31)24-11-8-7-9-12-24/h7-16,19,30-31H,17-18,20-23H2,1-6H3,(H,37,40)(H,38,41)/t30-,31+/m1/s1.

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

5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 567.77 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxyphenyl)-8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-N-(2,4,4-trimethylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130448883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).