(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane

C29H39N3O4 — CID 129459919

IUPAC(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
SMILESCOc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1
InChIInChI=1S/C29H39N3O4/c1-24-6-9-26(10-7-24)36-22-29(34-3)12-4-15-31(17-13-29)21-25-8-11-27(28(20-25)33-2)35-19-5-16-32-18-14-30-23-32/h6-11,14,18,20,23H,4-5,12-13,15-17,19,21-22H2,1-3H3/t29-/m1/s1
InChIKeyZDOBYOYQYZWNRV-GDLZYMKVSA-N
MW493.65 g/mol
LogP5.12
Rot. Bonds12

About (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane

(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane (PubChem CID 129459919) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane.

Molecular Properties

Compound Name(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
PubChem CID129459919
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
SMILESCOc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1
InChIInChI=1S/C29H39N3O4/c1-24-6-9-26(10-7-24)36-22-29(34-3)12-4-15-31(17-13-29)21-25-8-11-27(28(20-25)33-2)35-19-5-16-32-18-14-30-23-32/h6-11,14,18,20,23H,4-5,12-13,15-17,19,21-22H2,1-3H3/t29-/m1/s1
InChIKeyZDOBYOYQYZWNRV-GDLZYMKVSA-N
XLogP5.12
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane?
The IUPAC name of (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane (CID 129459919) is (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane.
What is the SMILES notation for (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane?
The canonical SMILES for (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane is COc1cc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)ccc1OCCCn1ccnc1.
What is the InChIKey of (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane?
The InChIKey is ZDOBYOYQYZWNRV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-24-6-9-26(10-7-24)36-22-29(34-3)12-4-15-31(17-13-29)21-25-8-11-27(28(20-25)33-2)35-19-5-16-32-18-14-30-23-32/h6-11,14,18,20,23H,4-5,12-13,15-17,19,21-22H2,1-3H3/t29-/m1/s1.
What are the key properties of (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane?
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane has a molecular weight of 493.65 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane is sourced from PubChem (CID 129459919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).