N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

C28H34N4O3S — CID 67135178

IUPACN-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
SMILESCNCc1ccc2c(c1)CCC(NC(=O)CC1c3cccn3CCN1S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H34N4O3S/c1-20-5-11-25(12-6-20)36(34,35)32-15-14-31-13-3-4-26(31)27(32)18-28(33)30-24-10-9-22-16-21(19-29-2)7-8-23(22)17-24/h3-8,11-13,16,24,27,29H,9-10,14-15,17-19H2,1-2H3,(H,30,33)
InChIKeyIYCILYWISTUDNW-UHFFFAOYSA-N
MW506.67 g/mol
LogP3.33
Rot. Bonds7

About N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide

N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (PubChem CID 67135178) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
PubChem CID67135178
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide
SMILESCNCc1ccc2c(c1)CCC(NC(=O)CC1c3cccn3CCN1S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H34N4O3S/c1-20-5-11-25(12-6-20)36(34,35)32-15-14-31-13-3-4-26(31)27(32)18-28(33)30-24-10-9-22-16-21(19-29-2)7-8-23(22)17-24/h3-8,11-13,16,24,27,29H,9-10,14-15,17-19H2,1-2H3,(H,30,33)
InChIKeyIYCILYWISTUDNW-UHFFFAOYSA-N
XLogP3.33
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The IUPAC name of N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide (CID 67135178) is N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The canonical SMILES for N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is CNCc1ccc2c(c1)CCC(NC(=O)CC1c3cccn3CCN1S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
The InChIKey is IYCILYWISTUDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-20-5-11-25(12-6-20)36(34,35)32-15-14-31-13-3-4-26(31)27(32)18-28(33)30-24-10-9-22-16-21(19-29-2)7-8-23(22)17-24/h3-8,11-13,16,24,27,29H,9-10,14-15,17-19H2,1-2H3,(H,30,33).
What are the key properties of N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide?
N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide has a molecular weight of 506.67 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(methylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]acetamide is sourced from PubChem (CID 67135178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).