N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride

C27H43Cl3N6O3 — CID 22036964

IUPACN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride
SMILESCC(C)C(N)CN1CCC(Nc2nc3ccccc3n2Cc2nccc3ccccc23)CC1.Cl.Cl.Cl.O.O.O
InChIInChI=1S/C27H34N6.3ClH.3H2O/c1-19(2)23(28)17-32-15-12-21(13-16-32)30-27-31-24-9-5-6-10-26(24)33(27)18-25-22-8-4-3-7-20(22)11-14-29-25;;;;;;/h3-11,14,19,21,23H,12-13,15-18,28H2,1-2H3,(H,30,31);3*1H;3*1H2
InChIKeyYQDRPPGDAHONPA-UHFFFAOYSA-N
MW606.04 g/mol
LogP3.28
Rot. Bonds7

About N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride (PubChem CID 22036964) has the molecular formula C27H43Cl3N6O3 and a molecular weight of 606.04 g/mol. Its IUPAC name is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride.

Molecular Properties

Compound NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride
PubChem CID22036964
Molecular FormulaC27H43Cl3N6O3
Molecular Weight606.04 g/mol
Exact Mass604.25
IUPAC NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride
SMILESCC(C)C(N)CN1CCC(Nc2nc3ccccc3n2Cc2nccc3ccccc23)CC1.Cl.Cl.Cl.O.O.O
InChIInChI=1S/C27H34N6.3ClH.3H2O/c1-19(2)23(28)17-32-15-12-21(13-16-32)30-27-31-24-9-5-6-10-26(24)33(27)18-25-22-8-4-3-7-20(22)11-14-29-25;;;;;;/h3-11,14,19,21,23H,12-13,15-18,28H2,1-2H3,(H,30,31);3*1H;3*1H2
InChIKeyYQDRPPGDAHONPA-UHFFFAOYSA-N
XLogP3.28
TPSA166.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.04
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
CID 139939824
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-3-(quinolin-8-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 69318446
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
CID 87587489
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 22343458
[1-methoxy-1-oxo-3-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-yl]carbamic acid
CID 22343520
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470
2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylurea
CID 156649814
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]benzimidazol-2-amine
CID 22343536
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
1-[4-[[7-(isoquinolin-1-ylmethyl)-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]-3-methylbutan-2-amine;trihydrate;trihydrochloride
CID 173252219
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride?
The IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride (CID 22036964) is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride.
What is the SMILES notation for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride?
The canonical SMILES for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride is CC(C)C(N)CN1CCC(Nc2nc3ccccc3n2Cc2nccc3ccccc23)CC1.Cl.Cl.Cl.O.O.O.
What is the InChIKey of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride?
The InChIKey is YQDRPPGDAHONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6.3ClH.3H2O/c1-19(2)23(28)17-32-15-12-21(13-16-32)30-27-31-24-9-5-6-10-26(24)33(27)18-25-22-8-4-3-7-20(22)11-14-29-25;;;;;;/h3-11,14,19,21,23H,12-13,15-18,28H2,1-2H3,(H,30,31);3*1H;3*1H2.
What are the key properties of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride?
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride has a molecular weight of 606.04 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-(isoquinolin-1-ylmethyl)benzimidazol-2-amine;trihydrate;trihydrochloride is sourced from PubChem (CID 22036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).