2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide

C26H36Br2N4O2 — CID 155102304

IUPAC2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide
SMILESBr.Br.CN1CCN(c2cccc3c2CC(c2cc(N4CCOCC4)ccc2C(N)=O)CC3)CC1
InChIInChI=1S/C26H34N4O2.2BrH/c1-28-9-11-30(12-10-28)25-4-2-3-19-5-6-20(17-24(19)25)23-18-21(7-8-22(23)26(27)31)29-13-15-32-16-14-29;;/h2-4,7-8,18,20H,5-6,9-17H2,1H3,(H2,27,31);2*1H
InChIKeyADAVGUDDOALLHC-UHFFFAOYSA-N
MW596.41 g/mol
LogP3.80
Rot. Bonds4

About 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide

2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide (PubChem CID 155102304) has the molecular formula C26H36Br2N4O2 and a molecular weight of 596.41 g/mol. Its IUPAC name is 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide.

Molecular Properties

Compound Name2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide
PubChem CID155102304
Molecular FormulaC26H36Br2N4O2
Molecular Weight596.41 g/mol
Exact Mass594.12
IUPAC Name2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide
SMILESBr.Br.CN1CCN(c2cccc3c2CC(c2cc(N4CCOCC4)ccc2C(N)=O)CC3)CC1
InChIInChI=1S/C26H34N4O2.2BrH/c1-28-9-11-30(12-10-28)25-4-2-3-19-5-6-20(17-24(19)25)23-18-21(7-8-22(23)26(27)31)29-13-15-32-16-14-29;;/h2-4,7-8,18,20H,5-6,9-17H2,1H3,(H2,27,31);2*1H
InChIKeyADAVGUDDOALLHC-UHFFFAOYSA-N
XLogP3.80
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide?
The IUPAC name of 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide (CID 155102304) is 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide.
What is the SMILES notation for 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide?
The canonical SMILES for 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide is Br.Br.CN1CCN(c2cccc3c2CC(c2cc(N4CCOCC4)ccc2C(N)=O)CC3)CC1.
What is the InChIKey of 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide?
The InChIKey is ADAVGUDDOALLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.2BrH/c1-28-9-11-30(12-10-28)25-4-2-3-19-5-6-20(17-24(19)25)23-18-21(7-8-22(23)26(27)31)29-13-15-32-16-14-29;;/h2-4,7-8,18,20H,5-6,9-17H2,1H3,(H2,27,31);2*1H.
What are the key properties of 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide?
2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide has a molecular weight of 596.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide;dihydrobromide is sourced from PubChem (CID 155102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).