2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

C29H40N4O3 — CID 70255506

IUPAC2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2cn3cc(CCCCN4CCCCC4C)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-21(2)30-28(34)20-33-27(24-12-9-13-25(17-24)36-4)19-32-18-23(16-26(32)29(33)35)11-6-8-15-31-14-7-5-10-22(31)3/h9,12-13,16-19,21-22H,5-8,10-11,14-15,20H2,1-4H3,(H,30,34)
InChIKeyXBRVDJCJZWEZOE-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.50
Rot. Bonds10

About 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 70255506) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
PubChem CID70255506
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2cn3cc(CCCCN4CCCCC4C)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C29H40N4O3/c1-21(2)30-28(34)20-33-27(24-12-9-13-25(17-24)36-4)19-32-18-23(16-26(32)29(33)35)11-6-8-15-31-14-7-5-10-22(31)3/h9,12-13,16-19,21-22H,5-8,10-11,14-15,20H2,1-4H3,(H,30,34)
InChIKeyXBRVDJCJZWEZOE-UHFFFAOYSA-N
XLogP4.50
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (CID 70255506) is 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is COc1cccc(-c2cn3cc(CCCCN4CCCCC4C)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is XBRVDJCJZWEZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-21(2)30-28(34)20-33-27(24-12-9-13-25(17-24)36-4)19-32-18-23(16-26(32)29(33)35)11-6-8-15-31-14-7-5-10-22(31)3/h9,12-13,16-19,21-22H,5-8,10-11,14-15,20H2,1-4H3,(H,30,34).
What are the key properties of 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 492.66 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)-7-[4-(2-methylpiperidin-1-yl)butyl]-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 70255506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).