methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate

C25H27N5O3 — CID 136724704

IUPACmethyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H27N5O3/c1-33-22(32)13-16-5-7-17(8-6-16)30-15-21(31)23(24(30)26)25-27-19-10-9-18(14-20(19)28-25)29-11-3-2-4-12-29/h5-10,14,26,31H,2-4,11-13,15H2,1H3,(H,27,28)/b26-24-
InChIKeyPBIJEFWPKPZBOO-LCUIJRPUSA-N
MW445.52 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate

methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 136724704) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID136724704
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namemethyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H27N5O3/c1-33-22(32)13-16-5-7-17(8-6-16)30-15-21(31)23(24(30)26)25-27-19-10-9-18(14-20(19)28-25)29-11-3-2-4-12-29/h5-10,14,26,31H,2-4,11-13,15H2,1H3,(H,27,28)/b26-24-
InChIKeyPBIJEFWPKPZBOO-LCUIJRPUSA-N
XLogP4.04
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724694
1-(2-hydroxyphenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724716
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136726012
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724682
1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724755
methyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724585
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724486
5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660
1-cyclohexyl-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724681
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724449
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate (CID 136724704) is methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate is [H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is PBIJEFWPKPZBOO-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-33-22(32)13-16-5-7-17(8-6-16)30-15-21(31)23(24(30)26)25-27-19-10-9-18(14-20(19)28-25)29-11-3-2-4-12-29/h5-10,14,26,31H,2-4,11-13,15H2,1H3,(H,27,28)/b26-24-.
What are the key properties of methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate?
methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 445.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 136724704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).