2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol

C30H32N6O3 — CID 139899994

IUPAC2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol
SMILESCOc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3O)nc3ccccc32)ccc1Cn1cncn1
InChIInChI=1S/C30H32N6O3/c1-38-29-16-22(8-9-23(29)19-35-21-31-20-32-35)18-36-27-7-3-2-6-26(27)33-30(36)25-11-10-24(17-28(25)37)39-15-14-34-12-4-5-13-34/h2-3,6-11,16-17,20-21,37H,4-5,12-15,18-19H2,1H3
InChIKeyNQOFWUVGEUWRRV-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.58
Rot. Bonds10

About 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol

2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol (PubChem CID 139899994) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol.

Molecular Properties

Compound Name2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol
PubChem CID139899994
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol
SMILESCOc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3O)nc3ccccc32)ccc1Cn1cncn1
InChIInChI=1S/C30H32N6O3/c1-38-29-16-22(8-9-23(29)19-35-21-31-20-32-35)18-36-27-7-3-2-6-26(27)33-30(36)25-11-10-24(17-28(25)37)39-15-14-34-12-4-5-13-34/h2-3,6-11,16-17,20-21,37H,4-5,12-15,18-19H2,1H3
InChIKeyNQOFWUVGEUWRRV-UHFFFAOYSA-N
XLogP4.58
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol?
The IUPAC name of 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol (CID 139899994) is 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol.
What is the SMILES notation for 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol?
The canonical SMILES for 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol is COc1cc(Cn2c(-c3ccc(OCCN4CCCC4)cc3O)nc3ccccc32)ccc1Cn1cncn1.
What is the InChIKey of 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol?
The InChIKey is NQOFWUVGEUWRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-38-29-16-22(8-9-23(29)19-35-21-31-20-32-35)18-36-27-7-3-2-6-26(27)33-30(36)25-11-10-24(17-28(25)37)39-15-14-34-12-4-5-13-34/h2-3,6-11,16-17,20-21,37H,4-5,12-15,18-19H2,1H3.
What are the key properties of 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol?
2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol has a molecular weight of 524.63 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-methoxy-4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]-5-(2-pyrrolidin-1-ylethoxy)phenol is sourced from PubChem (CID 139899994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).