3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine

C33H34FN5O2 — CID 68813467

IUPAC3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine
SMILESCCOc1cc(OC2CCCCC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C33H34FN5O2/c1-2-40-24-17-26(31(34)29(18-24)41-23-11-7-4-8-12-23)30(33-37-19-28(39-33)20-9-5-3-6-10-20)27-16-21-15-22(35)13-14-25(21)32(36)38-27/h3,5-6,9-10,13-19,23,30H,2,4,7-8,11-12,35H2,1H3,(H2,36,38)(H,37,39)
InChIKeyZVBPUSLRZSLDHT-UHFFFAOYSA-N
MW551.67 g/mol
LogP7.22
Rot. Bonds8

About 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine

3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68813467) has the molecular formula C33H34FN5O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine
PubChem CID68813467
Molecular FormulaC33H34FN5O2
Molecular Weight551.67 g/mol
Exact Mass551.27
IUPAC Name3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine
SMILESCCOc1cc(OC2CCCCC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C33H34FN5O2/c1-2-40-24-17-26(31(34)29(18-24)41-23-11-7-4-8-12-23)30(33-37-19-28(39-33)20-9-5-3-6-10-20)27-16-21-15-22(35)13-14-25(21)32(36)38-27/h3,5-6,9-10,13-19,23,30H,2,4,7-8,11-12,35H2,1H3,(H2,36,38)(H,37,39)
InChIKeyZVBPUSLRZSLDHT-UHFFFAOYSA-N
XLogP7.22
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine?
The IUPAC name of 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine (CID 68813467) is 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine is CCOc1cc(OC2CCCCC2)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine?
The InChIKey is ZVBPUSLRZSLDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O2/c1-2-40-24-17-26(31(34)29(18-24)41-23-11-7-4-8-12-23)30(33-37-19-28(39-33)20-9-5-3-6-10-20)27-16-21-15-22(35)13-14-25(21)32(36)38-27/h3,5-6,9-10,13-19,23,30H,2,4,7-8,11-12,35H2,1H3,(H2,36,38)(H,37,39).
What are the key properties of 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine?
3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 551.67 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclohexyloxy-5-ethoxy-2-fluorophenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68813467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).