N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride

C31H31Cl3N6O3 — CID 173232040

IUPACN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(OC)ccc2o1.Cl.Cl.Cl
InChIInChI=1S/C31H28N6O3.3ClH/c1-3-36-28(22-7-9-25(10-8-22)35-15-14-32-20-35)19-34-31(36)27(18-24-6-4-5-13-33-24)37(21-38)30-17-23-16-26(39-2)11-12-29(23)40-30;;;/h4-17,19-21,27H,3,18H2,1-2H3;3*1H
InChIKeyQKPPFSMLYYNDDA-UHFFFAOYSA-N
MW641.99 g/mol
LogP7.12
Rot. Bonds10

About N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride

N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride (PubChem CID 173232040) has the molecular formula C31H31Cl3N6O3 and a molecular weight of 641.99 g/mol. Its IUPAC name is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride.

Molecular Properties

Compound NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride
PubChem CID173232040
Molecular FormulaC31H31Cl3N6O3
Molecular Weight641.99 g/mol
Exact Mass640.15
IUPAC NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(OC)ccc2o1.Cl.Cl.Cl
InChIInChI=1S/C31H28N6O3.3ClH/c1-3-36-28(22-7-9-25(10-8-22)35-15-14-32-20-35)19-34-31(36)27(18-24-6-4-5-13-33-24)37(21-38)30-17-23-16-26(39-2)11-12-29(23)40-30;;;/h4-17,19-21,27H,3,18H2,1-2H3;3*1H
InChIKeyQKPPFSMLYYNDDA-UHFFFAOYSA-N
XLogP7.12
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.99
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride?
The IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride (CID 173232040) is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride.
What is the SMILES notation for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride?
The canonical SMILES for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride is CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(OC)ccc2o1.Cl.Cl.Cl.
What is the InChIKey of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride?
The InChIKey is QKPPFSMLYYNDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3.3ClH/c1-3-36-28(22-7-9-25(10-8-22)35-15-14-32-20-35)19-34-31(36)27(18-24-6-4-5-13-33-24)37(21-38)30-17-23-16-26(39-2)11-12-29(23)40-30;;;/h4-17,19-21,27H,3,18H2,1-2H3;3*1H.
What are the key properties of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride?
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride has a molecular weight of 641.99 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-methoxy-1-benzofuran-2-yl)formamide;trihydrochloride is sourced from PubChem (CID 173232040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).