2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

C30H42N4O3 — CID 70254415

IUPAC2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2cn3cc(CCCCN4[C@@H](C)CCC[C@@H]4C)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C30H42N4O3/c1-21(2)31-29(35)20-34-28(25-13-9-14-26(17-25)37-5)19-32-18-24(16-27(32)30(34)36)12-6-7-15-33-22(3)10-8-11-23(33)4/h9,13-14,16-19,21-23H,6-8,10-12,15,20H2,1-5H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyMYENZGHMUCGIIS-GOTSBHOMSA-N
MW506.69 g/mol
LogP4.89
Rot. Bonds10

About 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 70254415) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
PubChem CID70254415
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2cn3cc(CCCCN4[C@@H](C)CCC[C@@H]4C)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C30H42N4O3/c1-21(2)31-29(35)20-34-28(25-13-9-14-26(17-25)37-5)19-32-18-24(16-27(32)30(34)36)12-6-7-15-33-22(3)10-8-11-23(33)4/h9,13-14,16-19,21-23H,6-8,10-12,15,20H2,1-5H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyMYENZGHMUCGIIS-GOTSBHOMSA-N
XLogP4.89
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[7-iodo-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 68997905
2-[7-[(E)-4-hydroxybut-1-enyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 70254462
2-(7-iodo-1-oxo-3-phenylpyrrolo[1,2-a]pyrazin-2-yl)-N-propan-2-ylacetamide
CID 68995182
2-[7-iodo-1-oxo-3-[3-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 70256321
2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
CID 68995794
2-[3-[4-[2-(3,5-dimethylmorpholin-4-yl)ethyl]phenyl]-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 71555507
5-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762752
5-(3-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46171148
2-[3-chloro-5-(2-cyclohexylethylamino)-2-(3-methoxyphenyl)-6-oxopyrazin-1-yl]-N-propan-2-ylacetamide
CID 58812493
2-[6-chloro-5-(3-methoxyphenyl)-3-oxo-2-(2-piperidin-4-ylethylamino)-1,2-dihydropyrazin-4-yl]-N-propan-2-ylacetamide
CID 58812461
2-[6-hydroxy-7-methoxy-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 68525567

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (CID 70254415) is 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is COc1cccc(-c2cn3cc(CCCCN4[C@@H](C)CCC[C@@H]4C)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is MYENZGHMUCGIIS-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-21(2)31-29(35)20-34-28(25-13-9-14-26(17-25)37-5)19-32-18-24(16-27(32)30(34)36)12-6-7-15-33-22(3)10-8-11-23(33)4/h9,13-14,16-19,21-23H,6-8,10-12,15,20H2,1-5H3,(H,31,35)/t22-,23-/m0/s1.
What are the key properties of 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 506.69 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]butyl]-3-(3-methoxyphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 70254415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).