1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol

C31H33N5O3 — CID 12052623

IUPAC1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol
SMILESCOc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3)nc3cc(O)ccc32)ccc1Cn1ccnc1
InChIInChI=1S/C31H33N5O3/c1-38-30-18-23(4-5-25(30)21-35-15-12-32-22-35)20-36-29-11-8-26(37)19-28(29)33-31(36)24-6-9-27(10-7-24)39-17-16-34-13-2-3-14-34/h4-12,15,18-19,22,37H,2-3,13-14,16-17,20-21H2,1H3
InChIKeyRNSBYFTUPUCXPI-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.19
Rot. Bonds10

About 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol

1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol (PubChem CID 12052623) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol
PubChem CID12052623
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol
SMILESCOc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3)nc3cc(O)ccc32)ccc1Cn1ccnc1
InChIInChI=1S/C31H33N5O3/c1-38-30-18-23(4-5-25(30)21-35-15-12-32-22-35)20-36-29-11-8-26(37)19-28(29)33-31(36)24-6-9-27(10-7-24)39-17-16-34-13-2-3-14-34/h4-12,15,18-19,22,37H,2-3,13-14,16-17,20-21H2,1H3
InChIKeyRNSBYFTUPUCXPI-UHFFFAOYSA-N
XLogP5.19
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol (CID 12052623) is 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol is COc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3)nc3cc(O)ccc32)ccc1Cn1ccnc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol?
The InChIKey is RNSBYFTUPUCXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-38-30-18-23(4-5-25(30)21-35-15-12-32-22-35)20-36-29-11-8-26(37)19-28(29)33-31(36)24-6-9-27(10-7-24)39-17-16-34-13-2-3-14-34/h4-12,15,18-19,22,37H,2-3,13-14,16-17,20-21H2,1H3.
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol?
1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol has a molecular weight of 523.64 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazol-5-ol is sourced from PubChem (CID 12052623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).