1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride

C27H43Cl3N6O3 — CID 173252219

About 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride

1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride (PubChem CID 173252219) has the molecular formula C27H43Cl3N6O3 and a molecular weight of 606.04 g/mol. Its IUPAC name is 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride
• PubChem CID: 173252219
• Molecular Formula: C27H43Cl3N6O3
• Molecular Weight: 606.04 g/mol
• Exact Mass: 604.25
• IUPAC Name: 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride
• SMILES: CC(C)C(N)CN1CCC(/N=C2\N=C3CC=CC(Cc4nccc5ccccc45)=C3N2)CC1.Cl.Cl.Cl.O.O.O
• InChI: InChI=1S/C27H34N6.3ClH.3H2O/c1-18(2)23(28)17-33-14-11-21(12-15-33)30-27-31-24-9-5-7-20(26(24)32-27)16-25-22-8-4-3-6-19(22)10-13-29-25;;;;;;/h3-8,10,13,18,21,23H,9,11-12,14-17,28H2,1-2H3,(H,30,32);3*1H;3*1H2
• InChIKey: PDCLTWCPSUCTJM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 173.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.04
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride?

The IUPAC name of 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride (CID 173252219) is 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride.

What is the SMILES notation for 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride?

The canonical SMILES for 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride is CC(C)C(N)CN1CCC(/N=C2\N=C3CC=CC(Cc4nccc5ccccc45)=C3N2)CC1.Cl.Cl.Cl.O.O.O.

What is the InChIKey of 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride?

The InChIKey is PDCLTWCPSUCTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6.3ClH.3H2O/c1-18(2)23(28)17-33-14-11-21(12-15-33)30-27-31-24-9-5-7-20(26(24)32-27)16-25-22-8-4-3-6-19(22)10-13-29-25;;;;;;/h3-8,10,13,18,21,23H,9,11-12,14-17,28H2,1-2H3,(H,30,32);3*1H;3*1H2.

What are the key properties of 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride?

1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride has a molecular weight of 606.04 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride is sourced from PubChem (CID 173252219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).