[(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate

C30H38Cl2N4O4 — CID 164530236

About [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate

[(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 164530236) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate
• PubChem CID: 164530236
• Molecular Formula: C30H38Cl2N4O4
• Molecular Weight: 589.56 g/mol
• Exact Mass: 588.23
• IUPAC Name: [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate
• SMILES: CC(C)C[C@H](N)C(=O)OC[C@H]1Cc2c(cccc2C(C)(C)O)[C@H](C)N1C(=O)Cc1c(Cl)ccc2c1c(Cl)nn2C
• InChI: InChI=1S/C30H38Cl2N4O4/c1-16(2)12-24(33)29(38)40-15-18-13-20-19(8-7-9-22(20)30(4,5)39)17(3)36(18)26(37)14-21-23(31)10-11-25-27(21)28(32)34-35(25)6/h7-11,16-18,24,39H,12-15,33H2,1-6H3/t17-,18+,24-/m0/s1
• InChIKey: XOGIAXXHBHHMBB-RHGYRFJNSA-N
• XLogP: 5.08
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate?

The IUPAC name of [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 164530236) is [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate.

What is the SMILES notation for [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate?

The canonical SMILES for [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC[C@H]1Cc2c(cccc2C(C)(C)O)[C@H](C)N1C(=O)Cc1c(Cl)ccc2c1c(Cl)nn2C.

What is the InChIKey of [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate?

The InChIKey is XOGIAXXHBHHMBB-RHGYRFJNSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c1-16(2)12-24(33)29(38)40-15-18-13-20-19(8-7-9-22(20)30(4,5)39)17(3)36(18)26(37)14-21-23(31)10-11-25-27(21)28(32)34-35(25)6/h7-11,16-18,24,39H,12-15,33H2,1-6H3/t17-,18+,24-/m0/s1.

What are the key properties of [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate?

[(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 589.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-2-[2-(3,5-dichloro-1-methylindazol-4-yl)acetyl]-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 164530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).