5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C20H27N5O2 — CID 136724682

IUPAC5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1CCCOC
InChIInChI=1S/C20H27N5O2/c1-27-11-5-10-25-13-17(26)18(19(25)21)20-22-15-7-6-14(12-16(15)23-20)24-8-3-2-4-9-24/h6-7,12,21,26H,2-5,8-11,13H2,1H3,(H,22,23)/b21-19-
InChIKeyCBIPSMBQCXUIJY-VZCXRCSSSA-N
MW369.47 g/mol
LogP3.15
Rot. Bonds6

About 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724682) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724682
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1CCCOC
InChIInChI=1S/C20H27N5O2/c1-27-11-5-10-25-13-17(26)18(19(25)21)20-22-15-7-6-14(12-16(15)23-20)24-8-3-2-4-9-24/h6-7,12,21,26H,2-5,8-11,13H2,1H3,(H,22,23)/b21-19-
InChIKeyCBIPSMBQCXUIJY-VZCXRCSSSA-N
XLogP3.15
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol 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

5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660
1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724694
methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
CID 136724704
1-(2-hydroxyphenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724716
1-cyclohexyl-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724681
1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724755
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136726012
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135690949
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 135649218
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-3-ol
CID 135690948
1-(2-hydroxy-4-methylphenyl)-5-imino-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrrol-3-ol
CID 136724816
1-[2-(4-fluorophenyl)ethyl]-5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724032

Frequently Asked Questions

What is the IUPAC name of 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724682) is 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1CCCOC.
What is the InChIKey of 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is CBIPSMBQCXUIJY-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-27-11-5-10-25-13-17(26)18(19(25)21)20-22-15-7-6-14(12-16(15)23-20)24-8-3-2-4-9-24/h6-7,12,21,26H,2-5,8-11,13H2,1H3,(H,22,23)/b21-19-.
What are the key properties of 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 369.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).