1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane

C33H38N2O2 — CID 129388947

IUPAC1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
SMILESCOc1ccc([C@@H](c2ccc(OCCN3CCCCCC3)cc2)c2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C33H38N2O2/c1-36-30-17-13-28(14-18-30)33(32-12-9-23-35(32)26-27-10-5-4-6-11-27)29-15-19-31(20-16-29)37-25-24-34-21-7-2-3-8-22-34/h4-6,9-20,23,33H,2-3,7-8,21-22,24-26H2,1H3/t33-/m0/s1
InChIKeyWFWKZSVSNQYIKM-XIFFEERXSA-N
MW494.68 g/mol
LogP6.98
Rot. Bonds10

About 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane

1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane (PubChem CID 129388947) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
PubChem CID129388947
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
SMILESCOc1ccc([C@@H](c2ccc(OCCN3CCCCCC3)cc2)c2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C33H38N2O2/c1-36-30-17-13-28(14-18-30)33(32-12-9-23-35(32)26-27-10-5-4-6-11-27)29-15-19-31(20-16-29)37-25-24-34-21-7-2-3-8-22-34/h4-6,9-20,23,33H,2-3,7-8,21-22,24-26H2,1H3/t33-/m0/s1
InChIKeyWFWKZSVSNQYIKM-XIFFEERXSA-N
XLogP6.98
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane with MolForge

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-[4-(3-methyl-1-phenylbutan-2-yl)phenoxy]ethyl]piperidine
CID 173305671
1-[(3-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethoxy)indole
CID 175357552
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
CID 71503020
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
(2R)-2-[(S)-(4-methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-phenylbutan-1-one
CID 97356311
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-[2-(4-methoxyphenoxy)ethyl]-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine
CID 30746046
1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
CID 10433978
1-[2-[4-[phenyl-[phenyl-[4-(2-piperidin-1-ylethoxy)phenoxy]methoxy]methoxy]phenoxy]ethyl]piperidine
CID 21253259
3-chloro-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indole
CID 140981808
[6-methoxy-2-(2-phenylmethoxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 140514001

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane?
The IUPAC name of 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane (CID 129388947) is 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane.
What is the SMILES notation for 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane?
The canonical SMILES for 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane is COc1ccc([C@@H](c2ccc(OCCN3CCCCCC3)cc2)c2cccn2Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane?
The InChIKey is WFWKZSVSNQYIKM-XIFFEERXSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-36-30-17-13-28(14-18-30)33(32-12-9-23-35(32)26-27-10-5-4-6-11-27)29-15-19-31(20-16-29)37-25-24-34-21-7-2-3-8-22-34/h4-6,9-20,23,33H,2-3,7-8,21-22,24-26H2,1H3/t33-/m0/s1.
What are the key properties of 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane?
1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane has a molecular weight of 494.68 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane is sourced from PubChem (CID 129388947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).