6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen

C33H55N7O6 — CID 159575480

About 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen

6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen (PubChem CID 159575480) has the molecular formula C33H55N7O6 and a molecular weight of 645.85 g/mol. Its IUPAC name is 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen
• PubChem CID: 159575480
• Molecular Formula: C33H55N7O6
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.42
• IUPAC Name: 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen
• SMILES: CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CN(Cc3ccn[nH]3)Cc3ccn[nH]3)cc(N(C)C)c2C1.CNC.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H42N6O6.C2H7N.3H2/c1-19(40)10-28(41)26(18-39)21(6-9-38)11-20-12-25-27(36(2)3)14-22(31(43)30(25)29(42)13-20)15-37(16-23-4-7-32-34-23)17-24-5-8-33-35-24;1-3-2;;;/h4-5,7-8,14,20-21,26,38-39,43H,6,9-13,15-18H2,1-3H3,(H,32,34)(H,33,35);3H,1-2H3;3*1H
• InChIKey: MIIVUAVEUCXUSX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 187.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen?

The IUPAC name of 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen (CID 159575480) is 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen.

What is the SMILES notation for 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen?

The canonical SMILES for 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)c(CN(Cc3ccn[nH]3)Cc3ccn[nH]3)cc(N(C)C)c2C1.CNC.[H][H].[H][H].[H][H].

What is the InChIKey of 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen?

The InChIKey is MIIVUAVEUCXUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6.C2H7N.3H2/c1-19(40)10-28(41)26(18-39)21(6-9-38)11-20-12-25-27(36(2)3)14-22(31(43)30(25)29(42)13-20)15-37(16-23-4-7-32-34-23)17-24-5-8-33-35-24;1-3-2;;;/h4-5,7-8,14,20-21,26,38-39,43H,6,9-13,15-18H2,1-3H3,(H,32,34)(H,33,35);3H,1-2H3;3*1H.

What are the key properties of 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen?

6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen has a molecular weight of 645.85 g/mol, XLogP of 2.97, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 159575480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).