1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one

C35H38N2O3 — CID 58567171

IUPAC1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one
SMILESCC(C)Oc1ccc(CC(=O)Cc2ncc(-c3ccc(OCc4ccccc4)cc3)nc2CC2CCCC2)cc1
InChIInChI=1S/C35H38N2O3/c1-25(2)40-32-16-12-27(13-17-32)20-30(38)22-33-34(21-26-8-6-7-9-26)37-35(23-36-33)29-14-18-31(19-15-29)39-24-28-10-4-3-5-11-28/h3-5,10-19,23,25-26H,6-9,20-22,24H2,1-2H3
InChIKeyKDRYYGZETTYEAN-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.60
Rot. Bonds12

About 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one

1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one (PubChem CID 58567171) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one
PubChem CID58567171
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one
SMILESCC(C)Oc1ccc(CC(=O)Cc2ncc(-c3ccc(OCc4ccccc4)cc3)nc2CC2CCCC2)cc1
InChIInChI=1S/C35H38N2O3/c1-25(2)40-32-16-12-27(13-17-32)20-30(38)22-33-34(21-26-8-6-7-9-26)37-35(23-36-33)29-14-18-31(19-15-29)39-24-28-10-4-3-5-11-28/h3-5,10-19,23,25-26H,6-9,20-22,24H2,1-2H3
InChIKeyKDRYYGZETTYEAN-UHFFFAOYSA-N
XLogP7.60
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-3-(4-hydroxyphenyl)propan-2-one;1-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-3-(4-hydroxyphenyl)propan-2-one;1-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-3-(4-hydroxyphenyl)propan-2-one
CID 159423221
N-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 59510395
N-[3-(cyclohexylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]-2-(4-propan-2-yloxyphenyl)acetamide
CID 59510400
N-[3-(cyclohexylmethyl)-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-2-phenylacetamide
CID 123882448
3-benzyl-5-(4-propan-2-yloxyphenyl)pyrazin-2-amine
CID 58567148
N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-naphthalen-2-ylacetamide
CID 136624996
1-(4-benzylpiperidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-2-one
CID 142660542
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
N-[3-(cyclopentylmethyl)-5-[4-(1-hydroxyethyl)phenyl]pyrazin-2-yl]-2-[4-(oxiran-2-yl)phenyl]acetamide
CID 88905243
2-(4-bromophenyl)-N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]acetamide
CID 136625342
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
2-[3-phenylmethoxy-5-(4-propan-2-yloxyphenyl)phenyl]acetic acid
CID 11617753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one?
The IUPAC name of 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one (CID 58567171) is 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one.
What is the SMILES notation for 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one?
The canonical SMILES for 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one is CC(C)Oc1ccc(CC(=O)Cc2ncc(-c3ccc(OCc4ccccc4)cc3)nc2CC2CCCC2)cc1.
What is the InChIKey of 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one?
The InChIKey is KDRYYGZETTYEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3/c1-25(2)40-32-16-12-27(13-17-32)20-30(38)22-33-34(21-26-8-6-7-9-26)37-35(23-36-33)29-14-18-31(19-15-29)39-24-28-10-4-3-5-11-28/h3-5,10-19,23,25-26H,6-9,20-22,24H2,1-2H3.
What are the key properties of 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one?
1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one has a molecular weight of 534.70 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentylmethyl)-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]-3-(4-propan-2-yloxyphenyl)propan-2-one is sourced from PubChem (CID 58567171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).