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

C36H43N5O4S — CID 46908024

IUPAC2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCOc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCN(C)CC5)ccc4C3)ccc2c1
InChIInChI=1S/C36H43N5O4S/c1-38-14-16-39(17-15-38)25-26-5-6-28-21-31(10-7-27(28)20-26)37-36(42)24-35-34-4-3-13-40(34)18-19-41(35)46(43,44)33-12-9-29-22-32(45-2)11-8-30(29)23-33/h3-6,8-9,11-13,20,22-23,31,35H,7,10,14-19,21,24-25H2,1-2H3,(H,37,42)
InChIKeyBZELDBADTUKMSB-UHFFFAOYSA-N
MW641.84 g/mol
LogP4.21
Rot. Bonds8

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

2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (PubChem CID 46908024) has the molecular formula C36H43N5O4S and a molecular weight of 641.84 g/mol. Its IUPAC name is 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
PubChem CID46908024
Molecular FormulaC36H43N5O4S
Molecular Weight641.84 g/mol
Exact Mass641.30
IUPAC Name2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCOc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCN(C)CC5)ccc4C3)ccc2c1
InChIInChI=1S/C36H43N5O4S/c1-38-14-16-39(17-15-38)25-26-5-6-28-21-31(10-7-27(28)20-26)37-36(42)24-35-34-4-3-13-40(34)18-19-41(35)46(43,44)33-12-9-29-22-32(45-2)11-8-30(29)23-33/h3-6,8-9,11-13,20,22-23,31,35H,7,10,14-19,21,24-25H2,1-2H3,(H,37,42)
InChIKeyBZELDBADTUKMSB-UHFFFAOYSA-N
XLogP4.21
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (CID 46908024) is 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide.
What is the SMILES notation for 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The canonical SMILES for 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is COc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCN(C)CC5)ccc4C3)ccc2c1.
What is the InChIKey of 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The InChIKey is BZELDBADTUKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O4S/c1-38-14-16-39(17-15-38)25-26-5-6-28-21-31(10-7-27(28)20-26)37-36(42)24-35-34-4-3-13-40(34)18-19-41(35)46(43,44)33-12-9-29-22-32(45-2)11-8-30(29)23-33/h3-6,8-9,11-13,20,22-23,31,35H,7,10,14-19,21,24-25H2,1-2H3,(H,37,42).
What are the key properties of 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide has a molecular weight of 641.84 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is sourced from PubChem (CID 46908024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).