3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide

C27H31N3O2 — CID 143001092

IUPAC3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnc(NC(=O)CCC3=CC=CC=CC3)c(CC3CCCC3)n2)cc1
InChIInChI=1S/C27H31N3O2/c1-32-23-15-13-22(14-16-23)25-19-28-27(24(29-25)18-21-10-6-7-11-21)30-26(31)17-12-20-8-4-2-3-5-9-20/h2-5,8,13-16,19,21H,6-7,9-12,17-18H2,1H3,(H,28,30,31)
InChIKeyMOEZYWSXCSUBJO-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.05
Rot. Bonds8

About 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide

3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide (PubChem CID 143001092) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide
PubChem CID143001092
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnc(NC(=O)CCC3=CC=CC=CC3)c(CC3CCCC3)n2)cc1
InChIInChI=1S/C27H31N3O2/c1-32-23-15-13-22(14-16-23)25-19-28-27(24(29-25)18-21-10-6-7-11-21)30-26(31)17-12-20-8-4-2-3-5-9-20/h2-5,8,13-16,19,21H,6-7,9-12,17-18H2,1H3,(H,28,30,31)
InChIKeyMOEZYWSXCSUBJO-UHFFFAOYSA-N
XLogP6.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide?
The IUPAC name of 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide (CID 143001092) is 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide?
The canonical SMILES for 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide is COc1ccc(-c2cnc(NC(=O)CCC3=CC=CC=CC3)c(CC3CCCC3)n2)cc1.
What is the InChIKey of 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide?
The InChIKey is MOEZYWSXCSUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-32-23-15-13-22(14-16-23)25-19-28-27(24(29-25)18-21-10-6-7-11-21)30-26(31)17-12-20-8-4-2-3-5-9-20/h2-5,8,13-16,19,21H,6-7,9-12,17-18H2,1H3,(H,28,30,31).
What are the key properties of 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide?
3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide has a molecular weight of 429.56 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,5-trien-1-yl-N-[3-(cyclopentylmethyl)-5-(4-methoxyphenyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 143001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).