(4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione

C39H50N3O6- — CID 163022370

About (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione

(4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione (PubChem CID 163022370) has the molecular formula C39H50N3O6- and a molecular weight of 656.84 g/mol. Its IUPAC name is (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione.

Molecular Properties

• Compound Name: (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
• PubChem CID: 163022370
• Molecular Formula: C39H50N3O6-
• Molecular Weight: 656.84 g/mol
• Exact Mass: 656.37
• IUPAC Name: (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
• SMILES: COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc[n-]2)c1O
• InChI: InChI=1S/C39H50N3O6/c1-48-34-23-27(15-16-33(45)37(47)32(44)14-8-3-2-5-10-26-11-6-4-7-12-26)22-31(36(34)46)35-29-18-21-42-38(40)30(29)17-19-39(35,25-43)24-28-13-9-20-41-28/h9,13,17-23,26,35,37,43,46-47H,2-8,10-12,14-16,24-25H2,1H3,(H2,40,42)/q-1/t35-,37+,39-/m0/s1
• InChIKey: COCNRBJYZGTWQX-VSCQPYOZSA-N
• XLogP: 6.07
• TPSA: 157.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?

The IUPAC name of (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione (CID 163022370) is (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione.

What is the SMILES notation for (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?

The canonical SMILES for (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione is COc1cc(CCC(=O)[C@H](O)C(=O)CCCCCCC2CCCCC2)cc([C@@H]2c3ccnc(N)c3C=C[C@@]2(CO)Cc2ccc[n-]2)c1O.

What is the InChIKey of (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?

The InChIKey is COCNRBJYZGTWQX-VSCQPYOZSA-N. The full InChI is InChI=1S/C39H50N3O6/c1-48-34-23-27(15-16-33(45)37(47)32(44)14-8-3-2-5-10-26-11-6-4-7-12-26)22-31(36(34)46)35-29-18-21-42-38(40)30(29)17-19-39(35,25-43)24-28-13-9-20-41-28/h9,13,17-23,26,35,37,43,46-47H,2-8,10-12,14-16,24-25H2,1H3,(H2,40,42)/q-1/t35-,37+,39-/m0/s1.

What are the key properties of (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione?

(4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione has a molecular weight of 656.84 g/mol, XLogP of 6.07, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[3-[(5R,6S)-1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione is sourced from PubChem (CID 163022370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).