1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

C25H29N5O — CID 136724135

IUPAC1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N5O/c1-17-8-9-21-20(14-17)27-25(28(21)2)23-22(31)16-30(24(23)26)19-10-12-29(13-11-19)15-18-6-4-3-5-7-18/h3-9,14,19,26,31H,10-13,15-16H2,1-2H3/b26-24-
InChIKeyDTHJQFASAHRIKD-LCUIJRPUSA-N
MW415.54 g/mol
LogP4.11
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136724135) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID136724135
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N5O/c1-17-8-9-21-20(14-17)27-25(28(21)2)23-22(31)16-30(24(23)26)19-10-12-29(13-11-19)15-18-6-4-3-5-7-18/h3-9,14,19,26,31H,10-13,15-16H2,1-2H3/b26-24-
InChIKeyDTHJQFASAHRIKD-LCUIJRPUSA-N
XLogP4.11
TPSA68.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724209
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136724179
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724212
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135637099
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724201
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-3-ol
CID 136723975
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
1-(1-benzylpiperidin-4-yl)-6-methylquinolin-2-one;hydrochloride
CID 19030841
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136723985
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 136724135) is 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is DTHJQFASAHRIKD-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H29N5O/c1-17-8-9-21-20(14-17)27-25(28(21)2)23-22(31)16-30(24(23)26)19-10-12-29(13-11-19)15-18-6-4-3-5-7-18/h3-9,14,19,26,31H,10-13,15-16H2,1-2H3/b26-24-.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 415.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136724135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).