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

C36H42N4O4S — CID 46909276

IUPAC2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCOc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCCCC5)ccc4C3)ccc2c1
InChIInChI=1S/C36H42N4O4S/c1-44-32-13-10-30-23-33(14-11-29(30)22-32)45(42,43)40-19-18-39-17-5-6-34(39)35(40)24-36(41)37-31-12-9-27-20-26(7-8-28(27)21-31)25-38-15-3-2-4-16-38/h5-8,10-11,13-14,17,20,22-23,31,35H,2-4,9,12,15-16,18-19,21,24-25H2,1H3,(H,37,41)
InChIKeyQLKSWSAYQASJNV-UHFFFAOYSA-N
MW626.82 g/mol
LogP5.45
Rot. Bonds8

About 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (PubChem CID 46909276) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
PubChem CID46909276
Molecular FormulaC36H42N4O4S
Molecular Weight626.82 g/mol
Exact Mass626.29
IUPAC Name2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
SMILESCOc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCCCC5)ccc4C3)ccc2c1
InChIInChI=1S/C36H42N4O4S/c1-44-32-13-10-30-23-33(14-11-29(30)22-32)45(42,43)40-19-18-39-17-5-6-34(39)35(40)24-36(41)37-31-12-9-27-20-26(7-8-28(27)21-31)25-38-15-3-2-4-16-38/h5-8,10-11,13-14,17,20,22-23,31,35H,2-4,9,12,15-16,18-19,21,24-25H2,1H3,(H,37,41)
InChIKeyQLKSWSAYQASJNV-UHFFFAOYSA-N
XLogP5.45
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide (CID 46909276) is 2-[2-(6-methoxynaphthalen-2-yl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]-N-[6-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is COc1ccc2cc(S(=O)(=O)N3CCn4cccc4C3CC(=O)NC3CCc4cc(CN5CCCCC5)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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide?
The InChIKey is QLKSWSAYQASJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-44-32-13-10-30-23-33(14-11-29(30)22-32)45(42,43)40-19-18-39-17-5-6-34(39)35(40)24-36(41)37-31-12-9-27-20-26(7-8-28(27)21-31)25-38-15-3-2-4-16-38/h5-8,10-11,13-14,17,20,22-23,31,35H,2-4,9,12,15-16,18-19,21,24-25H2,1H3,(H,37,41).
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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide has a molecular weight of 626.82 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide is sourced from PubChem (CID 46909276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).